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CHEMDIV-ZINC00262133

 MMsINC code: MMs00847650
Type: Neutral
Formula: C20H28N4O
SMILES:   O=C(Nc1ccc(cc1)CC)N(C(C)c1cccnc1)CCN(C)C
InChI:   InChI=1/C20H28N4O/c1-5-17-8-10-19(11-9-17)22-20(25)24(14-13-23(3)4)16(2)18-7-6-12-21-15-18/h6-12,15-16H,5,13-14H2,1-4H3,(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -3.0462  SlogP: 3.89617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11541  Sterimol/B1: 3.76946  Sterimol/B2: 4.37043  Sterimol/B3: 5.06579
  Sterimol/B4: 6.76762  Sterimol/L: 17.6565 
 
 Surface and Volume Properties
  Accessible surface: 636.646  Positive charged surface: 462.68  Negative charged surface: 173.965  Volume: 360.5
  Hydrophobic surface: 559.864  Hydrophilic surface: 76.782
 
 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


MMs00847651
CHEMDIV-ZINC00262133