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NANOSIN-ZINC01882159

 MMsINC code: MMs02199640
Type: Neutral
Formula: C29H29NO
SMILES:   Oc1ccc(cc1)\C=N\c1ccc(cc1)C12CC3(CC(C1)CC(C2)C3)c1ccccc1
InChI:   InChI=1/C29H29NO/c31-27-12-6-21(7-13-27)19-30-26-10-8-25(9-11-26)29-17-22-14-23(18-29)16-28(15-22,20-29)24-4-2-1-3-5-24/h1-13,19,22-23,31H,14-18,20H2/b30-19+/t22-,23+,28+,29-

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Potential Energy
Epot(MMFF94)=128.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.557 g/mol  logS: -9.25461  SlogP: 6.9324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400194  Sterimol/B1: 2.46225  Sterimol/B2: 3.29911  Sterimol/B3: 4.16725
  Sterimol/B4: 9.24184  Sterimol/L: 20.8857 
 
 Surface and Volume Properties
  Accessible surface: 691.706  Positive charged surface: 438.256  Negative charged surface: 253.45  Volume: 416.125
  Hydrophobic surface: 624.548  Hydrophilic surface: 67.158
 
 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.