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OTAVA-ZINC01775581

 MMsINC code: MMs02562040
Type: Neutral
Formula: C25H29N3
SMILES:   n1c(nc2c(cccc2)c1N1CC2(CC(CC1C2)(C)C)C)-c1cc(ccc1)C
InChI:   InChI=1/C25H29N3/c1-17-8-7-9-18(12-17)22-26-21-11-6-5-10-20(21)23(27-22)28-16-25(4)14-19(28)13-24(2,3)15-25/h5-12,19H,13-16H2,1-4H3/t19-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.528 g/mol  logS: -7.94597  SlogP: 6.01022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164738  Sterimol/B1: 4.37344  Sterimol/B2: 4.603  Sterimol/B3: 4.66978
  Sterimol/B4: 8.47584  Sterimol/L: 14.9379 
 
 Surface and Volume Properties
  Accessible surface: 621.059  Positive charged surface: 409.299  Negative charged surface: 206.29  Volume: 388.125
  Hydrophobic surface: 554.812  Hydrophilic surface: 66.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.