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COMGENEX-ZINC00741816

MMsINC code: MMs01126664

Type: Ionized
Formula: C21H27N4O2+
SMILES:   O=C(N1CCN(CC1)C(=O)NCc1ccccc1)C([NH3+])Cc1ccccc1
InChI:   InChI=1/C21H26N4O2/c22-19(15-17-7-3-1-4-8-17)20(26)24-11-13-25(14-12-24)21(27)23-16-18-9-5-2-6-10-18/h1-10,19H,11-16,22H2,(H,23,27)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -2.978  SlogP: 1.15997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439613  Sterimol/B1: 2.5315  Sterimol/B2: 3.15576  Sterimol/B3: 3.44224
  Sterimol/B4: 8.90313  Sterimol/L: 18.4413 
 
 Surface and Volume Properties
  Accessible surface: 674.008  Positive charged surface: 451.048  Negative charged surface: 222.96  Volume: 373.375
  Hydrophobic surface: 546.141  Hydrophilic surface: 127.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01126663
COMGENEX-ZINC00741816