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CHEMDIV-ZINC04911395

 MMsINC code: MMs00964822
Type: Ionized
Formula: C27H37N4O+
SMILES:   O=C(NCCC[NH+](CCCC)CC)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C27H36N4O/c1-5-7-14-31(6-2)15-10-13-28-27(32)24-19-26(30-25-12-9-8-11-23(24)25)29-22-17-20(3)16-21(4)18-22/h8-9,11-12,16-19H,5-7,10,13-15H2,1-4H3,(H,28,32)(H,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.62 g/mol  logS: -6.44565  SlogP: 4.42004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352005  Sterimol/B1: 2.21289  Sterimol/B2: 2.87057  Sterimol/B3: 4.9582
  Sterimol/B4: 12.7287  Sterimol/L: 20.3182 
 
 Surface and Volume Properties
  Accessible surface: 836.151  Positive charged surface: 583.498  Negative charged surface: 248.9  Volume: 468.375
  Hydrophobic surface: 707.214  Hydrophilic surface: 128.937
 
 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:


MMs00964821
CHEMDIV-ZINC04911395