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PUBCHEM-ZINC05847320

 MMsINC code: MMs03414469
Type: Neutral
Formula: C15H23N3O3
SMILES:   Oc1cc(ccc1NC(=O)C)C(=O)NCCN(CC)CC
InChI:   InChI=1/C15H23N3O3/c1-4-18(5-2)9-8-16-15(21)12-6-7-13(14(20)10-12)17-11(3)19/h6-7,10,20H,4-5,8-9H2,1-3H3,(H,16,21)(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.367 g/mol  logS: -1.93082  SlogP: 1.4222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315963  Sterimol/B1: 2.32963  Sterimol/B2: 2.39331  Sterimol/B3: 4.79068
  Sterimol/B4: 6.60934  Sterimol/L: 18.041 
 
 Surface and Volume Properties
  Accessible surface: 578.673  Positive charged surface: 399.363  Negative charged surface: 179.31  Volume: 294.25
  Hydrophobic surface: 398.087  Hydrophilic surface: 180.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03414470
PUBCHEM-ZINC05847320