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PUBCHEM-ZINC03698311

MMsINC code: MMs03047539

Type: Ionized
Formula: C19H27N4+
SMILES:   [NH+]1(CCC(CC1)c1[nH]nc2NCCCCc12)Cc1ccccc1
InChI:   InChI=1/C19H26N4/c1-2-6-15(7-3-1)14-23-12-9-16(10-13-23)18-17-8-4-5-11-20-19(17)22-21-18/h1-3,6-7,16H,4-5,8-14H2,(H2,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.453 g/mol  logS: -2.77234  SlogP: 2.38677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682286  Sterimol/B1: 3.32557  Sterimol/B2: 3.46458  Sterimol/B3: 4.17562
  Sterimol/B4: 4.98906  Sterimol/L: 17.8736 
 
 Surface and Volume Properties
  Accessible surface: 586.896  Positive charged surface: 452.924  Negative charged surface: 133.972  Volume: 328.375
  Hydrophobic surface: 474.172  Hydrophilic surface: 112.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03047538
PUBCHEM-ZINC03698311