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CHEMDIV-ZINC06799608

 MMsINC code: MMs01028066
Type: Ionized
Formula: C21H28N5O2+
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCC[NH+](Cc1ccccc1)CC
InChI:   InChI=1/C21H27N5O2/c1-3-24(15-18-9-5-4-6-10-18)13-8-12-22-20(27)16-26-21(28)19-11-7-14-25(19)17(2)23-26/h4-7,9-11,14H,3,8,12-13,15-16H2,1-2H3,(H,22,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -3.00832  SlogP: 1.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653696  Sterimol/B1: 2.5565  Sterimol/B2: 2.61613  Sterimol/B3: 5.51816
  Sterimol/B4: 9.10513  Sterimol/L: 17.4284 
 
 Surface and Volume Properties
  Accessible surface: 703.627  Positive charged surface: 456.089  Negative charged surface: 247.538  Volume: 390.375
  Hydrophobic surface: 549.637  Hydrophilic surface: 153.99
 
 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:


MMs01028065
CHEMDIV-ZINC06799608