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IFLAB-ZINC05251553

 MMsINC code: MMs02083270
Type: Neutral
Formula: C16H26N4O2
SMILES:   O=C(Nc1ccc(N(C)C)cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C16H26N4O2/c1-5-20(6-2)12-11-17-15(21)16(22)18-13-7-9-14(10-8-13)19(3)4/h7-10H,5-6,11-12H2,1-4H3,(H,17,21)(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.41 g/mol  logS: -2.23926  SlogP: 1.1491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160594  Sterimol/B1: 2.32089  Sterimol/B2: 2.50458  Sterimol/B3: 3.86146
  Sterimol/B4: 6.69033  Sterimol/L: 19.6991 
 
 Surface and Volume Properties
  Accessible surface: 618.171  Positive charged surface: 468.111  Negative charged surface: 150.06  Volume: 316.875
  Hydrophobic surface: 475.54  Hydrophilic surface: 142.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02083271
IFLAB-ZINC05251553