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ANALYTICONDISCOVERY-ZINC05415371

 MMsINC code: MMs00037253
Type: Neutral
Formula: C23H37N3O4
SMILES:   O1CCN(CC1)CCNC(=O)CC1CCN(CC1CC)Cc1ccc(OC)cc1O
InChI:   InChI=1/C23H37N3O4/c1-3-18-16-26(17-20-4-5-21(29-2)15-22(20)27)8-6-19(18)14-23(28)24-7-9-25-10-12-30-13-11-25/h4-5,15,18-19,27H,3,6-14,16-17H2,1-2H3,(H,24,28)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.566 g/mol  logS: -2.53432  SlogP: 2.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581493  Sterimol/B1: 2.45156  Sterimol/B2: 2.55846  Sterimol/B3: 6.11598
  Sterimol/B4: 10.0871  Sterimol/L: 21.3384 
 
 Surface and Volume Properties
  Accessible surface: 737.172  Positive charged surface: 611.04  Negative charged surface: 126.132  Volume: 423.5
  Hydrophobic surface: 611.258  Hydrophilic surface: 125.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00037254
ANALYTICONDISCOVERY-ZINC05415371