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NCID-ZINC04764247

 MMsINC code: MMs02401594
Type: Neutral
Formula: C20H31N3O4
SMILES:   O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C20H31N3O4/c1-13(2)10-16(18(21)24)22-19(25)17(11-14(3)4)23-20(26)27-12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H2,21,24)(H,22,25)(H,23,26)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.485 g/mol  logS: -5.1778  SlogP: 2.6101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683666  Sterimol/B1: 2.11413  Sterimol/B2: 5.83249  Sterimol/B3: 5.8788
  Sterimol/B4: 6.00106  Sterimol/L: 19.2547 
 
 Surface and Volume Properties
  Accessible surface: 681.543  Positive charged surface: 434.268  Negative charged surface: 247.275  Volume: 383.125
  Hydrophobic surface: 437.59  Hydrophilic surface: 243.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.