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ANALYTICONDISCOVERY-ZINC03841791

 MMsINC code: MMs00028531
Type: Neutral
Formula: C30H31N5O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3ccc(N(C)C)cc3)C2)=CC=C1NCc1cc2c(nc
1)cccc2
InChI:   InChI=1/C30H31N5O2/c1-33(2)25-9-7-22(8-10-25)29(36)34-17-21-14-24(19-34)28-12-11-27(30(37)35(28)18-21)32-16-20-13-23-5-3-4-6-26(23)31-15-20/h3-13,15,21,24,32H,14,16-19H2,1-2H3/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.611 g/mol  logS: -5.16623  SlogP: 4.0589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702759  Sterimol/B1: 2.20194  Sterimol/B2: 4.15238  Sterimol/B3: 4.49251
  Sterimol/B4: 12.0132  Sterimol/L: 18.3799 
 
 Surface and Volume Properties
  Accessible surface: 781.729  Positive charged surface: 560.668  Negative charged surface: 216.425  Volume: 481.75
  Hydrophobic surface: 690.47  Hydrophilic surface: 91.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.