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COMGENEX-ZINC06688820

 MMsINC code: MMs01183843
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(N(Cc1nccn1C)C1CCCc2c1cccc2)C(C)(C)c1ccccc1
InChI:   InChI=1/C25H29N3O/c1-25(2,20-12-5-4-6-13-20)24(29)28(18-23-26-16-17-27(23)3)22-15-9-11-19-10-7-8-14-21(19)22/h4-8,10,12-14,16-17,22H,9,11,15,18H2,1-3H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=311.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -4.65674  SlogP: 5.52517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139228  Sterimol/B1: 2.12911  Sterimol/B2: 3.40031  Sterimol/B3: 5.08158
  Sterimol/B4: 7.42118  Sterimol/L: 14.9252 
 
 Surface and Volume Properties
  Accessible surface: 574.654  Positive charged surface: 387.701  Negative charged surface: 186.953  Volume: 387.125
  Hydrophobic surface: 508.842  Hydrophilic surface: 65.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.