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CHEMSTAR-ZINC03142000

 MMsINC code: MMs01083834
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(Nc1c2CCN(c2nc2c1cccc2)c1cc(ccc1)C)CN1CCN(CC1)C
InChI:   InChI=1/C25H29N5O/c1-18-6-5-7-19(16-18)30-11-10-21-24(20-8-3-4-9-22(20)26-25(21)30)27-23(31)17-29-14-12-28(2)13-15-29/h3-9,16H,10-15,17H2,1-2H3,(H,26,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -4.84045  SlogP: 3.42329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744888  Sterimol/B1: 2.78057  Sterimol/B2: 5.46486  Sterimol/B3: 6.03871
  Sterimol/B4: 6.14609  Sterimol/L: 19.6022 
 
 Surface and Volume Properties
  Accessible surface: 713.772  Positive charged surface: 526.674  Negative charged surface: 183.512  Volume: 414.625
  Hydrophobic surface: 652.696  Hydrophilic surface: 61.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01083835
CHEMSTAR-ZINC03142000