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CHEMDIV-ZINC06309047

 MMsINC code: MMs00998368
Type: Ionized
Formula: C19H32N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(C)C)C[NH+]1CC(CC(C1)C)C)C
InChI:   InChI=1/C19H31N5O2/c1-12(2)8-24-15(11-23-9-13(3)7-14(4)10-23)20-17-16(24)18(25)22(6)19(26)21(17)5/h12-14H,7-11H2,1-6H3/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -2.25565  SlogP: 1.7745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113794  Sterimol/B1: 2.55523  Sterimol/B2: 4.41232  Sterimol/B3: 5.68829
  Sterimol/B4: 8.3238  Sterimol/L: 15.7237 
 
 Surface and Volume Properties
  Accessible surface: 623.559  Positive charged surface: 508.324  Negative charged surface: 115.235  Volume: 373.75
  Hydrophobic surface: 471.42  Hydrophilic surface: 152.139
 
 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:


MMs00998367
CHEMDIV-ZINC06309047