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PUBCHEM-ZINC05732655

 MMsINC code: MMs03363928
Type: Neutral
Formula: C21H30N5O2+
SMILES:   O=C1NC(=O)N(c2[nH]c([n+](c12)CCCc1ccccc1)NCCCCCC)C
InChI:   InChI=1/C21H29N5O2/c1-3-4-5-9-14-22-20-23-18-17(19(27)24-21(28)25(18)2)26(20)15-10-13-16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-15H2,1-2H3,(H2,22,23,24,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.97164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -5.27391  SlogP: 3.49317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639106  Sterimol/B1: 3.65258  Sterimol/B2: 3.79418  Sterimol/B3: 5.63836
  Sterimol/B4: 9.26615  Sterimol/L: 17.9991 
 
 Surface and Volume Properties
  Accessible surface: 716.547  Positive charged surface: 523.617  Negative charged surface: 192.93  Volume: 389.625
  Hydrophobic surface: 538.654  Hydrophilic surface: 177.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.