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PUBCHEM-ZINC02105808

 MMsINC code: MMs02872898
Type: Neutral
Formula: C30H32N2O3
SMILES:   O(CCCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C)c1ccc(OCC)cc1
InChI:   InChI=1/C30H32N2O3/c1-4-6-19-35-25-17-13-23(14-18-25)29-20-27(26-9-7-8-10-28(26)32-29)30(33)31-21(3)22-11-15-24(16-12-22)34-5-2/h7-18,20-21H,4-6,19H2,1-3H3,(H,31,33)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.597 g/mol  logS: -8.08201  SlogP: 7.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311602  Sterimol/B1: 3.54076  Sterimol/B2: 3.81222  Sterimol/B3: 8.4424
  Sterimol/B4: 9.84061  Sterimol/L: 18.8645 
 
 Surface and Volume Properties
  Accessible surface: 851.561  Positive charged surface: 532.766  Negative charged surface: 307.417  Volume: 477.625
  Hydrophobic surface: 726.507  Hydrophilic surface: 125.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.