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NCID-ZINC01745122

 MMsINC code: MMs02360526
Type: Neutral
Formula: C27H27NO
SMILES:   O=C1c2c(ccc(c2)-c2ccccc2)C(C1NC1CCCCC1)c1ccccc1
InChI:   InChI=1/C27H27NO/c29-27-24-18-21(19-10-4-1-5-11-19)16-17-23(24)25(20-12-6-2-7-13-20)26(27)28-22-14-8-3-9-15-22/h1-2,4-7,10-13,16-18,22,25-26,28H,3,8-9,14-15H2/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.519 g/mol  logS: -7.18058  SlogP: 5.9727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791944  Sterimol/B1: 3.05339  Sterimol/B2: 3.93702  Sterimol/B3: 4.1912
  Sterimol/B4: 7.98403  Sterimol/L: 19.0522 
 
 Surface and Volume Properties
  Accessible surface: 666.766  Positive charged surface: 390.368  Negative charged surface: 265.828  Volume: 397.625
  Hydrophobic surface: 617.875  Hydrophilic surface: 48.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.