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ASINEX-ZINC04386258

 MMsINC code: MMs00330924
Type: Neutral
Formula: C20H27N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NC(CC)C)N(C)C(=O)NC2=O)c1ccc(cc1)C
InChI:   InChI=1/C20H27N5O4/c1-5-13(3)21-19-22-17-16(18(27)23-20(28)24(17)4)25(19)10-14(26)11-29-15-8-6-12(2)7-9-15/h6-9,13-14,26H,5,10-11H2,1-4H3,(H,21,22)(H,23,27,28)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -4.16481  SlogP: 2.40782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644837  Sterimol/B1: 2.57393  Sterimol/B2: 2.62518  Sterimol/B3: 5.23031
  Sterimol/B4: 10.0932  Sterimol/L: 18.5995 
 
 Surface and Volume Properties
  Accessible surface: 696.444  Positive charged surface: 478.441  Negative charged surface: 218.003  Volume: 382.375
  Hydrophobic surface: 489.264  Hydrophilic surface: 207.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.