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CHEMDIV-ZINC06920034

 MMsINC code: MMs01063087
Type: Ionized
Formula: C21H35N4O2+
SMILES:   O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCC[NH+](CC(C)C)CC(C)C
InChI:   InChI=1/C21H34N4O2/c1-15(2)12-25(13-16(3)4)10-6-9-22-21(27)17-7-8-19-18(11-17)23-20(26)14-24(19)5/h7-8,11,15-16H,6,9-10,12-14H2,1-5H3,(H,22,27)(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.537 g/mol  logS: -3.34612  SlogP: 1.3917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486894  Sterimol/B1: 3.41145  Sterimol/B2: 3.4416  Sterimol/B3: 5.0648
  Sterimol/B4: 6.73823  Sterimol/L: 20.8835 
 
 Surface and Volume Properties
  Accessible surface: 708.455  Positive charged surface: 531.233  Negative charged surface: 177.222  Volume: 401
  Hydrophobic surface: 505.15  Hydrophilic surface: 203.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01063086
CHEMDIV-ZINC06920034