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CHEMDIV-ZINC06797382

 MMsINC code: MMs01025895
Type: Ionized
Formula: C24H32N5O2+
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)N1CC[NH+](CC1)C1CCCCC1
InChI:   InChI=1/C24H31N5O2/c30-22(27-17-15-26(16-18-27)19-7-2-1-3-8-19)11-6-14-29-23-20(9-4-12-25-23)28-13-5-10-21(28)24(29)31/h4-5,9-10,12-13,19H,1-3,6-8,11,14-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -2.61426  SlogP: 1.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344192  Sterimol/B1: 2.47273  Sterimol/B2: 3.17893  Sterimol/B3: 4.34588
  Sterimol/B4: 8.42724  Sterimol/L: 21.6677 
 
 Surface and Volume Properties
  Accessible surface: 735.932  Positive charged surface: 538.479  Negative charged surface: 197.453  Volume: 423.75
  Hydrophobic surface: 611.135  Hydrophilic surface: 124.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01025894
CHEMDIV-ZINC06797382