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CHEMDIV-ZINC06939692

 MMsINC code: MMs01065757
Type: Ionized
Formula: C23H30N5O+
SMILES:   O=C(NCCC[NH+]1CCCCC1)c1cnn(c1-n1cccc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H29N5O/c1-19-8-10-20(11-9-19)28-23(27-16-5-6-17-27)21(18-25-28)22(29)24-12-7-15-26-13-3-2-4-14-26/h5-6,8-11,16-18H,2-4,7,12-15H2,1H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -3.46061  SlogP: 2.16012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497333  Sterimol/B1: 3.81904  Sterimol/B2: 4.03025  Sterimol/B3: 4.51475
  Sterimol/B4: 6.54416  Sterimol/L: 21.606 
 
 Surface and Volume Properties
  Accessible surface: 722.154  Positive charged surface: 509.377  Negative charged surface: 212.777  Volume: 404.875
  Hydrophobic surface: 626.917  Hydrophilic surface: 95.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01065756
CHEMDIV-ZINC06939692