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IBS-ZINC02341849

 MMsINC code: MMs01837572
Type: Ionized
Formula: C21H31N4O2+
SMILES:   O=C1NC2C(NC1CC(=O)N1CC[NH+](CC1)Cc1ccccc1)CCCC2
InChI:   InChI=1/C21H30N4O2/c26-20(14-19-21(27)23-18-9-5-4-8-17(18)22-19)25-12-10-24(11-13-25)15-16-6-2-1-3-7-16/h1-3,6-7,17-19,22H,4-5,8-15H2,(H,23,27)/p+1/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -2.37355  SlogP: -0.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654671  Sterimol/B1: 2.94721  Sterimol/B2: 3.02239  Sterimol/B3: 5.0187
  Sterimol/B4: 6.06139  Sterimol/L: 18.9432 
 
 Surface and Volume Properties
  Accessible surface: 663.634  Positive charged surface: 505.915  Negative charged surface: 157.72  Volume: 380.875
  Hydrophobic surface: 545.683  Hydrophilic surface: 117.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01837571
IBS-ZINC02341849