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CHEMDIV-ZINC04904856

 MMsINC code: MMs00962852
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NC1CCCC(C)C1C)C1CCCCC1
InChI:   InChI=1/C27H35N3O2/c1-17-10-9-14-22(18(17)2)28-26(31)21-16-30(19-11-5-4-6-12-19)27(32)25-24(21)20-13-7-8-15-23(20)29(25)3/h7-8,13,15-19,22H,4-6,9-12,14H2,1-3H3,(H,28,31)/t17-,18+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.99825  SlogP: 5.6078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907632  Sterimol/B1: 3.17257  Sterimol/B2: 4.84667  Sterimol/B3: 7.23925
  Sterimol/B4: 8.78809  Sterimol/L: 16.4622 
 
 Surface and Volume Properties
  Accessible surface: 727.126  Positive charged surface: 509.021  Negative charged surface: 212.412  Volume: 441
  Hydrophobic surface: 643.787  Hydrophilic surface: 83.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.