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PUBCHEM-ZINC00907904

 MMsINC code: MMs02742701
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C(N1c2c(CC1C)cccc2)c1nc(ccc1)C(=O)N1c2c(CC1C)cccc2
InChI:   InChI=1/C25H23N3O2/c1-16-14-18-8-3-5-12-22(18)27(16)24(29)20-10-7-11-21(26-20)25(30)28-17(2)15-19-9-4-6-13-23(19)28/h3-13,16-17H,14-15H2,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.18274  SlogP: 4.26434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312501  Sterimol/B1: 4.35194  Sterimol/B2: 4.51528  Sterimol/B3: 6.36682
  Sterimol/B4: 7.23135  Sterimol/L: 14.669 
 
 Surface and Volume Properties
  Accessible surface: 623.291  Positive charged surface: 375.383  Negative charged surface: 247.908  Volume: 384.5
  Hydrophobic surface: 549.32  Hydrophilic surface: 73.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.