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AURORAFEINCHEMIE-ZINC04073985

 MMsINC code: MMs00466760
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=C1N(CCCN(C)C)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C15H21N3O2/c1-17(2)9-6-10-18-14(19)13(16-15(18)20)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,16,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -1.96352  SlogP: 1.10117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727363  Sterimol/B1: 3.32674  Sterimol/B2: 3.80444  Sterimol/B3: 4.60084
  Sterimol/B4: 4.81657  Sterimol/L: 17.1259 
 
 Surface and Volume Properties
  Accessible surface: 538.539  Positive charged surface: 385.366  Negative charged surface: 153.173  Volume: 278.5
  Hydrophobic surface: 440.021  Hydrophilic surface: 98.518
 
 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


MMs00466761
AURORAFEINCHEMIE-ZINC04073985