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COMGENEX-ZINC06677060

 MMsINC code: MMs01179487
Type: Ionized
Formula: C22H31N6O+
SMILES:   O=C(N(CC1[NH+](CCC1)CC)Cc1nc2c(n1C)cccc2)c1n(nc(c1)C)C
InChI:   InChI=1/C22H30N6O/c1-5-27-12-8-9-17(27)14-28(22(29)20-13-16(2)24-26(20)4)15-21-23-18-10-6-7-11-19(18)25(21)3/h6-7,10-11,13,17H,5,8-9,12,14-15H2,1-4H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.531 g/mol  logS: -2.8879  SlogP: 2.30962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289815  Sterimol/B1: 2.43177  Sterimol/B2: 3.29017  Sterimol/B3: 7.01466
  Sterimol/B4: 8.99097  Sterimol/L: 14.9559 
 
 Surface and Volume Properties
  Accessible surface: 670.677  Positive charged surface: 486.007  Negative charged surface: 184.67  Volume: 410.375
  Hydrophobic surface: 591.131  Hydrophilic surface: 79.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01179486
COMGENEX-ZINC06677060