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CHEMDIV-ZINC04563817

 MMsINC code: MMs00937608
Type: Neutral
Formula: C27H26N2O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NCc1ccc(cc1)CC
InChI:   InChI=1/C27H26N2O2/c1-2-18-11-13-19(14-12-18)17-28-26(30)24-22-9-5-6-10-23(22)27(31)29-16-15-20-7-3-4-8-21(20)25(24)29/h3-14,24-25H,2,15-17H2,1H3,(H,28,30)/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.36483  SlogP: 4.76404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452635  Sterimol/B1: 3.21988  Sterimol/B2: 3.84971  Sterimol/B3: 6.13131
  Sterimol/B4: 7.0067  Sterimol/L: 17.9729 
 
 Surface and Volume Properties
  Accessible surface: 659.374  Positive charged surface: 403.531  Negative charged surface: 255.843  Volume: 405.25
  Hydrophobic surface: 578.1  Hydrophilic surface: 81.274
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.