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ASINEX-ZINC04797570

 MMsINC code: MMs00371247
Type: Neutral
Formula: C29H31N3
SMILES:   [nH]1c2c(cccc2)c(C(c2c3c([nH]c2C)cccc3)c2ccc(N(CC)CC)cc2)c1C
InChI:   InChI=1/C29H31N3/c1-5-32(6-2)22-17-15-21(16-18-22)29(27-19(3)30-25-13-9-7-11-23(25)27)28-20(4)31-26-14-10-8-12-24(26)28/h7-18,29-31H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.588 g/mol  logS: -6.61868  SlogP: 7.29244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310334  Sterimol/B1: 3.76434  Sterimol/B2: 5.28494  Sterimol/B3: 6.81576
  Sterimol/B4: 6.97997  Sterimol/L: 14.2444 
 
 Surface and Volume Properties
  Accessible surface: 690.266  Positive charged surface: 443.385  Negative charged surface: 245.185  Volume: 441.875
  Hydrophobic surface: 579.833  Hydrophilic surface: 110.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.