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PUBCHEM-ZINC06616573

 MMsINC code: MMs03821843
Type: Ionized
Formula: C25H27N3+2
SMILES:   [NH2+]1CCC[NH+](CC1)C(c1c2c(ncc1)cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H25N3/c1-2-7-20-18-21(11-10-19(20)6-1)25(28-16-5-13-26-15-17-28)23-12-14-27-24-9-4-3-8-22(23)24/h1-4,6-12,14,18,25-26H,5,13,15-17H2/p+2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.512 g/mol  logS: -5.55942  SlogP: 2.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218002  Sterimol/B1: 4.40288  Sterimol/B2: 4.80327  Sterimol/B3: 5.0195
  Sterimol/B4: 8.97441  Sterimol/L: 14.9606 
 
 Surface and Volume Properties
  Accessible surface: 641.817  Positive charged surface: 442.764  Negative charged surface: 185.852  Volume: 391.125
  Hydrophobic surface: 561.642  Hydrophilic surface: 80.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03821842
PUBCHEM-ZINC06616573