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CHEMDIV-ZINC04315660

 MMsINC code: MMs00933626
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(c1cnc2c(cc(cc2)C)c1N1CCN(CC1)CC)c1cc(C)c(cc1)C
InChI:   InChI=1/C25H29N3O/c1-5-27-10-12-28(13-11-27)24-21-14-17(2)6-9-23(21)26-16-22(24)25(29)20-8-7-18(3)19(4)15-20/h6-9,14-16H,5,10-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.76934  SlogP: 4.53296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125483  Sterimol/B1: 2.49556  Sterimol/B2: 3.25342  Sterimol/B3: 5.04903
  Sterimol/B4: 9.51625  Sterimol/L: 16.2708 
 
 Surface and Volume Properties
  Accessible surface: 655.652  Positive charged surface: 450.15  Negative charged surface: 201.779  Volume: 401.625
  Hydrophobic surface: 586.022  Hydrophilic surface: 69.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00933627
CHEMDIV-ZINC04315660