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CHEMBRIDGE-ZINC02322108

 MMsINC code: MMs00707184
Type: Neutral
Formula: C26H37N3+2
SMILES:   [NH+]1(CCCCCC1)C1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C26H35N3/c1-2-29-25-10-6-5-9-23(25)24-19-21(11-12-26(24)29)20-27-17-13-22(14-18-27)28-15-7-3-4-8-16-28/h5-6,9-12,19,22H,2-4,7-8,13-18,20H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.603 g/mol  logS: -4.97154  SlogP: 3.3534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148233  Sterimol/B1: 2.34371  Sterimol/B2: 3.89151  Sterimol/B3: 6.43709
  Sterimol/B4: 8.21877  Sterimol/L: 16.9883 
 
 Surface and Volume Properties
  Accessible surface: 706.465  Positive charged surface: 531.241  Negative charged surface: 164.816  Volume: 430.375
  Hydrophobic surface: 644.896  Hydrophilic surface: 61.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00707185
CHEMBRIDGE-ZINC02322108