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ENAMINE-ZINC03304167

 MMsINC code: MMs01360135
Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(NCC(N(C)C)c1ccccc1)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C23H27N3O/c1-26(2)22(16-8-4-3-5-9-16)15-24-23(27)17-12-13-21-19(14-17)18-10-6-7-11-20(18)25-21/h3-5,8-9,12-14,22,25H,6-7,10-11,15H2,1-2H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -4.57551  SlogP: 4.17484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360853  Sterimol/B1: 2.30428  Sterimol/B2: 4.09272  Sterimol/B3: 4.76262
  Sterimol/B4: 5.56402  Sterimol/L: 20.1522 
 
 Surface and Volume Properties
  Accessible surface: 655.456  Positive charged surface: 466.957  Negative charged surface: 183.364  Volume: 371.5
  Hydrophobic surface: 587.527  Hydrophilic surface: 67.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01360136
ENAMINE-ZINC03304167