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ASINEX-ZINC01371152

 MMsINC code: MMs00250302
Type: Neutral
Formula: C25H29N3O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(C)c(cc2NC1=O)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H29N3O3/c1-17-11-20-13-21(24(29)27-23(20)12-18(17)2)15-28(16-22-9-6-10-31-22)25(30)26-14-19-7-4-3-5-8-19/h3-5,7-8,11-13,22H,6,9-10,14-16H2,1-2H3,(H,26,30)(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.54334  SlogP: 4.29614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909936  Sterimol/B1: 3.01897  Sterimol/B2: 4.31864  Sterimol/B3: 4.92377
  Sterimol/B4: 8.85364  Sterimol/L: 17.9947 
 
 Surface and Volume Properties
  Accessible surface: 729.42  Positive charged surface: 491.388  Negative charged surface: 238.032  Volume: 418.875
  Hydrophobic surface: 637.411  Hydrophilic surface: 92.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.