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CHEMBRIDGE-ZINC04810112

 MMsINC code: MMs00788676
Type: Ionized
Formula: C19H32N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCCC)C[NH+]1CC(CC(C1)C)C)C
InChI:   InChI=1/C19H31N5O2/c1-6-7-8-24-15(12-23-10-13(2)9-14(3)11-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -2.5691  SlogP: 1.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11184  Sterimol/B1: 2.48899  Sterimol/B2: 3.04503  Sterimol/B3: 4.56692
  Sterimol/B4: 11.4453  Sterimol/L: 14.84 
 
 Surface and Volume Properties
  Accessible surface: 650.545  Positive charged surface: 530.363  Negative charged surface: 120.182  Volume: 371
  Hydrophobic surface: 497.265  Hydrophilic surface: 153.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00788675
CHEMBRIDGE-ZINC04810112