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ENAMINE-ZINC04485141

 MMsINC code: MMs01541327
Type: Neutral
Formula: C25H24N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O3/c29-24(18-31-25(30)22-17-28-16-8-7-13-23(28)27-22)26-15-14-21(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-13,16-17,21H,14-15,18H2,(H,26,29)/p+1

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Potential Energy
Epot(MMFF94)=76.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.485 g/mol  logS: -4.97215  SlogP: 3.2949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033996  Sterimol/B1: 3.11638  Sterimol/B2: 3.63572  Sterimol/B3: 4.29088
  Sterimol/B4: 8.28666  Sterimol/L: 22.388 
 
 Surface and Volume Properties
  Accessible surface: 751.12  Positive charged surface: 485.506  Negative charged surface: 265.614  Volume: 412.5
  Hydrophobic surface: 578.05  Hydrophilic surface: 173.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01541328
ENAMINE-ZINC04485141