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COMGENEX-ZINC06677058

 MMsINC code: MMs01179483
Type: Ionized
Formula: C23H31N6O+
SMILES:   O=C(N(Cc1c[nH]nc1-c1ccccc1)CC1[NH+](CCC1)CC)c1n(nc(c1)C)C
InChI:   InChI=1/C23H30N6O/c1-4-28-12-8-11-20(28)16-29(23(30)21-13-17(2)26-27(21)3)15-19-14-24-25-22(19)18-9-6-5-7-10-18/h5-7,9-10,13-14,20H,4,8,11-12,15-16H2,1-3H3,(H,24,25)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -3.57359  SlogP: 2.45382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341498  Sterimol/B1: 2.17802  Sterimol/B2: 2.327  Sterimol/B3: 6.95586
  Sterimol/B4: 10.418  Sterimol/L: 14.477 
 
 Surface and Volume Properties
  Accessible surface: 669.38  Positive charged surface: 473.878  Negative charged surface: 195.502  Volume: 421.125
  Hydrophobic surface: 523.034  Hydrophilic surface: 146.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01179482
COMGENEX-ZINC06677058