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NCID-ZINC01579867

 MMsINC code: MMs02237592
Type: Neutral
Formula: C25H35N4+3
SMILES:   [NH+]1=C(N(C([NH+]2CCCCC2)C1[NH+]1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H32N4/c1-5-13-21(14-6-1)23-26-24(27-17-9-3-10-18-27)25(28-19-11-4-12-20-28)29(23)22-15-7-2-8-16-22/h1-2,5-8,13-16,24-25H,3-4,9-12,17-20H2/p+3/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.583 g/mol  logS: -4.48486  SlogP: -0.1762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339354  Sterimol/B1: 2.4422  Sterimol/B2: 3.60197  Sterimol/B3: 7.11492
  Sterimol/B4: 11.5171  Sterimol/L: 14.4258 
 
 Surface and Volume Properties
  Accessible surface: 672.123  Positive charged surface: 507.174  Negative charged surface: 164.949  Volume: 421.375
  Hydrophobic surface: 639.622  Hydrophilic surface: 32.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules


MMs02237593
NCID-ZINC01579867