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NCID-ZINC01594223

 MMsINC code: MMs02248604
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(C)c1ccc(cc1)CC(N)C(=O)N(CC)CC
InChI:   InChI=1/C14H22N2O2/c1-4-16(5-2)14(17)13(15)10-11-6-8-12(18-3)9-7-11/h6-9,13H,4-5,10,15H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.88265  SlogP: 1.43337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539469  Sterimol/B1: 2.34923  Sterimol/B2: 3.18991  Sterimol/B3: 4.24115
  Sterimol/B4: 5.67178  Sterimol/L: 16.4012 
 
 Surface and Volume Properties
  Accessible surface: 493.96  Positive charged surface: 346.577  Negative charged surface: 147.383  Volume: 263.5
  Hydrophobic surface: 372.863  Hydrophilic surface: 121.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02248605
NCID-ZINC01594223