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ENAMINE-ZINC06583772

 MMsINC code: MMs01677501
Type: Ionized
Formula: C21H29N2O+
SMILES:   O=C(NC(CCc1ccccc1)C)C([NH2+]Cc1ccc(cc1)C)C
InChI:   InChI=1/C21H28N2O/c1-16-9-12-20(13-10-16)15-22-18(3)21(24)23-17(2)11-14-19-7-5-4-6-8-19/h4-10,12-13,17-18,22H,11,14-15H2,1-3H3,(H,23,24)/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -4.43304  SlogP: 2.85079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947053  Sterimol/B1: 2.68093  Sterimol/B2: 3.30786  Sterimol/B3: 5.61547
  Sterimol/B4: 7.96214  Sterimol/L: 18.3302 
 
 Surface and Volume Properties
  Accessible surface: 662.235  Positive charged surface: 431.19  Negative charged surface: 231.045  Volume: 360.125
  Hydrophobic surface: 574.807  Hydrophilic surface: 87.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01677500
ENAMINE-ZINC06583772