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OTAVA-ZINC06142334

 MMsINC code: MMs02605295
Type: Neutral
Formula: C33H40N2
SMILES:   N(=C\C=C\C=C/1\N(c2c(c3c(cc2)cccc3)C\1(C)C)C)/c1cc(cc(c1)C(C
)(C)C)C(C)(C)C
InChI:   InChI=1/C33H40N2/c1-31(2,3)24-20-25(32(4,5)6)22-26(21-24)34-19-13-12-16-29-33(7,8)30-27-15-11-10-14-23(27)17-18-28(30)35(29)9/h10-22H,1-9H3/b13-12+,29-16+,34-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.697 g/mol  logS: -10.8451  SlogP: 9.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544914  Sterimol/B1: 3.06597  Sterimol/B2: 5.58309  Sterimol/B3: 5.72264
  Sterimol/B4: 6.04408  Sterimol/L: 21.5405 
 
 Surface and Volume Properties
  Accessible surface: 835.698  Positive charged surface: 533.042  Negative charged surface: 293.251  Volume: 509.25
  Hydrophobic surface: 675.989  Hydrophilic surface: 159.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.