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CHEMDIV-ZINC04938757

 MMsINC code: MMs00971559
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCC[NH+]1CCN(CC1)C)cccc2)C
InChI:   InChI=1/C22H29N5O2/c1-24-11-13-27(14-12-24)10-6-9-23-21(28)19-15-17-20(25(19)2)16-7-4-5-8-18(16)26(3)22(17)29/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -2.75684  SlogP: 0.5915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438474  Sterimol/B1: 2.77375  Sterimol/B2: 3.6729  Sterimol/B3: 5.46417
  Sterimol/B4: 6.52029  Sterimol/L: 20.4739 
 
 Surface and Volume Properties
  Accessible surface: 695.501  Positive charged surface: 544.677  Negative charged surface: 150.824  Volume: 402
  Hydrophobic surface: 573.809  Hydrophilic surface: 121.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00971558
CHEMDIV-ZINC04938757