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CHEMBRIDGE-ZINC02290921

 MMsINC code: MMs00706310
Type: Neutral
Formula: C23H29N3O
SMILES:   OC(CN1CCN(CC1)CC(C)=C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C23H29N3O/c1-18(2)15-24-11-13-25(14-12-24)16-19(27)17-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-10,19,27H,1,11-17H2,2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -3.67073  SlogP: 3.6155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555805  Sterimol/B1: 3.57785  Sterimol/B2: 3.72419  Sterimol/B3: 4.9104
  Sterimol/B4: 6.93485  Sterimol/L: 18.1307 
 
 Surface and Volume Properties
  Accessible surface: 663.103  Positive charged surface: 443.666  Negative charged surface: 208.576  Volume: 383.625
  Hydrophobic surface: 598.913  Hydrophilic surface: 64.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00706311
CHEMBRIDGE-ZINC02290921