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CHEMDIV-ZINC06858303

 MMsINC code: MMs01047758
Type: Neutral
Formula: C29H30N2O
SMILES:   O=C(NC1CCCc2c1cccc2)CCc1c2c(n(c1)Cc1ccccc1C)cccc2
InChI:   InChI=1/C29H30N2O/c1-21-9-2-3-11-23(21)19-31-20-24(26-14-6-7-16-28(26)31)17-18-29(32)30-27-15-8-12-22-10-4-5-13-25(22)27/h2-7,9-11,13-14,16,20,27H,8,12,15,17-19H2,1H3,(H,30,32)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.572 g/mol  logS: -6.56889  SlogP: 6.48626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049301  Sterimol/B1: 2.40852  Sterimol/B2: 3.43454  Sterimol/B3: 4.23187
  Sterimol/B4: 9.12508  Sterimol/L: 19.9057 
 
 Surface and Volume Properties
  Accessible surface: 738.815  Positive charged surface: 453.166  Negative charged surface: 281.341  Volume: 439.75
  Hydrophobic surface: 687.622  Hydrophilic surface: 51.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.