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NCID-ZINC04416280

 MMsINC code: MMs02386121
Type: Ionized
Formula: C25H37N3O+2
SMILES:   O=C(NCC[NH+]1CCCC1)C(CC([NH+](C)C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H35N3O/c1-21(27(2)3)20-25(22-12-6-4-7-13-22,23-14-8-5-9-15-23)24(29)26-16-19-28-17-10-11-18-28/h4-9,12-15,21H,10-11,16-20H2,1-3H3,(H,26,29)/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.591 g/mol  logS: -3.93786  SlogP: 0.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207889  Sterimol/B1: 2.93763  Sterimol/B2: 3.31154  Sterimol/B3: 7.47717
  Sterimol/B4: 10.0527  Sterimol/L: 16.24 
 
 Surface and Volume Properties
  Accessible surface: 698.505  Positive charged surface: 540.082  Negative charged surface: 158.422  Volume: 438.375
  Hydrophobic surface: 609.628  Hydrophilic surface: 88.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02386120
NCID-ZINC04416280