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PUBCHEM-ZINC02032188

 MMsINC code: MMs02859210
Type: Ionized
Formula: C25H38N3O+
SMILES:   O=C(NC(CN(C)C)C[NH+](C(C)C)C(C)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H37N3O/c1-19(2)28(20(3)4)18-23(17-27(5)6)26-25(29)24(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,19-20,23-24H,17-18H2,1-6H3,(H,26,29)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.599 g/mol  logS: -4.31517  SlogP: 2.5666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368861  Sterimol/B1: 2.47559  Sterimol/B2: 4.16536  Sterimol/B3: 7.72917
  Sterimol/B4: 8.13898  Sterimol/L: 13.5077 
 
 Surface and Volume Properties
  Accessible surface: 705.582  Positive charged surface: 504.287  Negative charged surface: 201.295  Volume: 444.125
  Hydrophobic surface: 642.391  Hydrophilic surface: 63.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02859209
PUBCHEM-ZINC02032188