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CHEMSTAR-ZINC04196015

 MMsINC code: MMs01111152
Type: Neutral
Formula: C27H25N3O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C27H25N3O/c31-27(30-17-15-29(16-18-30)20-21-9-3-1-4-10-21)24-19-26(22-11-5-2-6-12-22)28-25-14-8-7-13-23(24)25/h1-14,19H,15-18,20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.517 g/mol  logS: -6.22337  SlogP: 5.1262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153157  Sterimol/B1: 3.20487  Sterimol/B2: 4.60398  Sterimol/B3: 6.30376
  Sterimol/B4: 9.33737  Sterimol/L: 15.3457 
 
 Surface and Volume Properties
  Accessible surface: 698.319  Positive charged surface: 422.435  Negative charged surface: 267.68  Volume: 410.75
  Hydrophobic surface: 648.079  Hydrophilic surface: 50.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01111153
CHEMSTAR-ZINC04196015