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ENAMINE-ZINC05867304

 MMsINC code: MMs01643830
Type: Ionized
Formula: C25H37N2O4+
SMILES:   O(CC(O)CN1CC([NH+](CC1)CC(O)COc1ccccc1C)C)c1ccccc1C
InChI:   InChI=1/C25H36N2O4/c1-19-8-4-6-10-24(19)30-17-22(28)15-26-12-13-27(21(3)14-26)16-23(29)18-31-25-11-7-5-9-20(25)2/h4-11,21-23,28-29H,12-18H2,1-3H3/p+1/t21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.581 g/mol  logS: -3.44328  SlogP: 1.07204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226778  Sterimol/B1: 2.28673  Sterimol/B2: 2.8862  Sterimol/B3: 4.31208
  Sterimol/B4: 6.8593  Sterimol/L: 25.3655 
 
 Surface and Volume Properties
  Accessible surface: 790.908  Positive charged surface: 560.423  Negative charged surface: 230.485  Volume: 451.125
  Hydrophobic surface: 703.398  Hydrophilic surface: 87.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01643829
ENAMINE-ZINC05867304