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ENAMINE-ZINC03280146

 MMsINC code: MMs01347486
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(N1CCN(CC1)C\C=C\c1ccccc1)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H29N3O/c29-25(14-6-11-22-20-26-24-13-5-4-12-23(22)24)28-18-16-27(17-19-28)15-7-10-21-8-2-1-3-9-21/h1-5,7-10,12-13,20,26H,6,11,14-19H2/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -4.18053  SlogP: 4.34817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414384  Sterimol/B1: 2.6302  Sterimol/B2: 4.4215  Sterimol/B3: 4.76466
  Sterimol/B4: 7.55429  Sterimol/L: 23.1925 
 
 Surface and Volume Properties
  Accessible surface: 734.637  Positive charged surface: 484.377  Negative charged surface: 245.614  Volume: 406.75
  Hydrophobic surface: 639.229  Hydrophilic surface: 95.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01347487
ENAMINE-ZINC03280146