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COMGENEX-ZINC06696643

MMsINC code: MMs01188439

Type: Ionized
Formula: C21H33N4O+
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)CC[NH+](C)C)C(C)C
InChI:   InChI=1/C21H32N4O/c1-16(2)21(26)25(12-11-23(5)6)15-20-22-9-10-24(20)14-19-13-17(3)7-8-18(19)4/h7-10,13,16H,11-12,14-15H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.1779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -2.75521  SlogP: 2.21014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177035  Sterimol/B1: 2.25644  Sterimol/B2: 3.25121  Sterimol/B3: 6.56095
  Sterimol/B4: 7.87317  Sterimol/L: 15.6217 
 
 Surface and Volume Properties
  Accessible surface: 620.583  Positive charged surface: 503.643  Negative charged surface: 116.94  Volume: 391.375
  Hydrophobic surface: 504.313  Hydrophilic surface: 116.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01188438
COMGENEX-ZINC06696643