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ENAMINE-ZINC03556329

MMsINC code: MMs01506589

Type: Neutral
Formula: C25H29NO4
SMILES:   O(C(=O)c1ccccc1C(=O)c1ccccc1)C(C(=O)N(CC)C1CCCCC1)C
InChI:   InChI=1/C25H29NO4/c1-3-26(20-14-8-5-9-15-20)24(28)18(2)30-25(29)22-17-11-10-16-21(22)23(27)19-12-6-4-7-13-19/h4,6-7,10-13,16-18,20H,3,5,8-9,14-15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -6.03156  SlogP: 4.6441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161388  Sterimol/B1: 2.50483  Sterimol/B2: 3.35854  Sterimol/B3: 7.09183
  Sterimol/B4: 8.87843  Sterimol/L: 15.9396 
 
 Surface and Volume Properties
  Accessible surface: 703.548  Positive charged surface: 446.55  Negative charged surface: 256.998  Volume: 409.375
  Hydrophobic surface: 614.018  Hydrophilic surface: 89.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.