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ENAMINE-ZINC05689531

 MMsINC code: MMs01633728
Type: Neutral
Formula: C27H29N3O
SMILES:   O=C(NCC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2)c1cccc(C)c1C
InChI:   InChI=1/C27H29N3O/c1-18-8-7-10-22(19(18)2)27(31)29-16-24(20-12-14-21(15-13-20)30(3)4)25-17-28-26-11-6-5-9-23(25)26/h5-15,17,24,28H,16H2,1-4H3,(H,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.549 g/mol  logS: -6.16799  SlogP: 5.41264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085957  Sterimol/B1: 3.03816  Sterimol/B2: 4.11169  Sterimol/B3: 4.46525
  Sterimol/B4: 10.2042  Sterimol/L: 19.0955 
 
 Surface and Volume Properties
  Accessible surface: 721.989  Positive charged surface: 475.508  Negative charged surface: 244.447  Volume: 425.25
  Hydrophobic surface: 657.821  Hydrophilic surface: 64.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.