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CHEMDIV-ZINC04930512

 MMsINC code: MMs00969883
Type: Ionized
Formula: C20H34N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC(C)C)C[NH+]1CC(CC(C1)C)C)C
InChI:   InChI=1/C20H33N5O2/c1-13(2)7-8-25-16(12-24-10-14(3)9-15(4)11-24)21-18-17(25)19(26)23(6)20(27)22(18)5/h13-15H,7-12H2,1-6H3/p+1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.525 g/mol  logS: -3.08432  SlogP: 2.1646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136637  Sterimol/B1: 2.57201  Sterimol/B2: 6.09076  Sterimol/B3: 6.33824
  Sterimol/B4: 7.19558  Sterimol/L: 14.3726 
 
 Surface and Volume Properties
  Accessible surface: 665.403  Positive charged surface: 541.766  Negative charged surface: 123.638  Volume: 392.75
  Hydrophobic surface: 505.999  Hydrophilic surface: 159.404
 
 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:


MMs00969882
CHEMDIV-ZINC04930512