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PUBCHEM-ZINC05964961

 MMsINC code: MMs03465340
Type: Ionized
Formula: C25H31N3O+2
SMILES:   O(C)c1cc2c3c4c(ccc3[nH]c2cc1)cc[n+](c4)CC[NH+]1CCC(CC1)CC
InChI:   InChI=1/C25H29N3O/c1-3-18-8-11-27(12-9-18)14-15-28-13-10-19-4-6-24-25(22(19)17-28)21-16-20(29-2)5-7-23(21)26-24/h4-7,10,13,16-18H,3,8-9,11-12,14-15H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.543 g/mol  logS: -5.71929  SlogP: 3.7417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365984  Sterimol/B1: 2.64032  Sterimol/B2: 4.33048  Sterimol/B3: 6.41446
  Sterimol/B4: 7.58394  Sterimol/L: 19.0545 
 
 Surface and Volume Properties
  Accessible surface: 719.609  Positive charged surface: 534.053  Negative charged surface: 162.251  Volume: 408.25
  Hydrophobic surface: 615.223  Hydrophilic surface: 104.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03465339
PUBCHEM-ZINC05964961