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IBS-ZINC06624591

 MMsINC code: MMs01958714
Type: Neutral
Formula: C21H26N4O4
SMILES:   O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)NC1CCC(=O)N1CCCC1CO
InChI:   InChI=1/C21H26N4O4/c26-13-15-4-3-10-24(15)19(27)8-7-18-20(28)25(21(29)23-18)11-9-14-12-22-17-6-2-1-5-16(14)17/h1-2,5-6,12,15,18,22,26H,3-4,7-11,13H2,(H,23,29)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -2.65387  SlogP: 1.39427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615239  Sterimol/B1: 2.19706  Sterimol/B2: 2.55898  Sterimol/B3: 6.09881
  Sterimol/B4: 7.0981  Sterimol/L: 20.2812 
 
 Surface and Volume Properties
  Accessible surface: 687.464  Positive charged surface: 472.571  Negative charged surface: 210.174  Volume: 377.875
  Hydrophobic surface: 476.69  Hydrophilic surface: 210.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.