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OTAVA-ZINC01802550

 MMsINC code: MMs02564311
Type: Tautomer
Formula: C29H32FN3
SMILES:   Fc1ccc(N2CCN(CC2)C(c2c3c([nH]c2C)cccc3)c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C29H32FN3/c1-20(2)22-8-10-23(11-9-22)29(28-21(3)31-27-7-5-4-6-26(27)28)33-18-16-32(17-19-33)25-14-12-24(30)13-15-25/h4-15,20,29,31H,16-19H2,1-3H3/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.594 g/mol  logS: -7.29745  SlogP: 6.74592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141891  Sterimol/B1: 2.40285  Sterimol/B2: 6.42265  Sterimol/B3: 7.23371
  Sterimol/B4: 8.11597  Sterimol/L: 17.2969 
 
 Surface and Volume Properties
  Accessible surface: 731.757  Positive charged surface: 461.471  Negative charged surface: 268.318  Volume: 449.625
  Hydrophobic surface: 654.455  Hydrophilic surface: 77.302
 
 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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Parent related molecule:


MMs02564310
OTAVA-ZINC01802550