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PUBCHEM-ZINC01460243

 MMsINC code: MMs02808610
Type: Neutral
Formula: C28H27N3O
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)c1cc(nc2c1cccc2C)-c1cccnc1
InChI:   InChI=1/C28H27N3O/c1-20-7-5-11-24-25(18-26(30-27(20)24)23-10-6-14-29-19-23)28(32)31-15-12-22(13-16-31)17-21-8-3-2-4-9-21/h2-11,14,18-19,22H,12-13,15-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -6.0826  SlogP: 5.70009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168646  Sterimol/B1: 3.0919  Sterimol/B2: 5.16853  Sterimol/B3: 6.84355
  Sterimol/B4: 8.74037  Sterimol/L: 16.3748 
 
 Surface and Volume Properties
  Accessible surface: 714.35  Positive charged surface: 455.765  Negative charged surface: 249.447  Volume: 425
  Hydrophobic surface: 657.774  Hydrophilic surface: 56.576
 
 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: no related molecules available.