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PUBCHEM-ZINC02042678

 MMsINC code: MMs02863704
Type: Neutral
Formula: C19H29N3O2
SMILES:   O(C)c1cc(NC(CCCNC(C)C)C)c2ncccc2c1OC
InChI:   InChI=1/C19H29N3O2/c1-13(2)20-10-6-8-14(3)22-16-12-17(23-4)19(24-5)15-9-7-11-21-18(15)16/h7,9,11-14,20,22H,6,8,10H2,1-5H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -3.02275  SlogP: 3.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146155  Sterimol/B1: 2.26184  Sterimol/B2: 5.27343  Sterimol/B3: 6.04937
  Sterimol/B4: 6.84402  Sterimol/L: 16.8298 
 
 Surface and Volume Properties
  Accessible surface: 646.17  Positive charged surface: 514.535  Negative charged surface: 128.116  Volume: 352.375
  Hydrophobic surface: 534.257  Hydrophilic surface: 111.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02863705
PUBCHEM-ZINC02042678