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CHEMDIV-ZINC06799611

 MMsINC code: MMs01028070
Type: Ionized
Formula: C19H30N5O2+
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C19H29N5O2/c1-14-10-15(2)12-22(11-14)8-5-7-20-18(25)13-24-19(26)17-6-4-9-23(17)16(3)21-24/h4,6,9,14-15H,5,7-8,10-13H2,1-3H3,(H,20,25)/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -2.0709  SlogP: 0.1925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597195  Sterimol/B1: 2.50626  Sterimol/B2: 3.50447  Sterimol/B3: 4.79898
  Sterimol/B4: 6.94438  Sterimol/L: 19.5812 
 
 Surface and Volume Properties
  Accessible surface: 663.919  Positive charged surface: 477.27  Negative charged surface: 186.65  Volume: 368.625
  Hydrophobic surface: 492.669  Hydrophilic surface: 171.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01028069
CHEMDIV-ZINC06799611