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ENAMINE-ZINC06787705

 MMsINC code: MMs01697574
Type: Ionized
Formula: C25H37N2O2+
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)CNCC1([NH+](C)C)CCCCC1
InChI:   InChI=1/C25H36N2O2/c1-27(2)25(16-10-5-11-17-25)20-26-18-23(28)19-29-24(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-4,6-9,12-15,23-24,26,28H,5,10-11,16-20H2,1-2H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.583 g/mol  logS: -4.17802  SlogP: 2.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856453  Sterimol/B1: 3.87101  Sterimol/B2: 3.88229  Sterimol/B3: 4.89989
  Sterimol/B4: 7.7435  Sterimol/L: 18.5369 
 
 Surface and Volume Properties
  Accessible surface: 743.492  Positive charged surface: 551.823  Negative charged surface: 191.669  Volume: 435.75
  Hydrophobic surface: 670.667  Hydrophilic surface: 72.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01697573
ENAMINE-ZINC06787705