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ASINEX-ZINC04849626

 MMsINC code: MMs00380008
Type: Neutral
Formula: C20H32N4O4
SMILES:   O(CCN(C(=O)CCC(=O)Nc1nccc(c1)C)CC(=O)NCCC(C)C)C
InChI:   InChI=1/C20H32N4O4/c1-15(2)7-9-22-19(26)14-24(11-12-28-4)20(27)6-5-18(25)23-17-13-16(3)8-10-21-17/h8,10,13,15H,5-7,9,11-12,14H2,1-4H3,(H,22,26)(H,21,23,25)

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Potential Energy
Epot(MMFF94)=64.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -2.81906  SlogP: 1.74602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374888  Sterimol/B1: 2.45179  Sterimol/B2: 2.95729  Sterimol/B3: 4.3567
  Sterimol/B4: 10.3097  Sterimol/L: 22.5133 
 
 Surface and Volume Properties
  Accessible surface: 759.625  Positive charged surface: 586.797  Negative charged surface: 172.828  Volume: 400
  Hydrophobic surface: 585.794  Hydrophilic surface: 173.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.