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CHEMDIV-ZINC06803968

 MMsINC code: MMs01031135
Type: Neutral
Formula: C20H26N4O4
SMILES:   O=C1Nc2cc(ccc2N2C1CCC2)C(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C20H26N4O4/c1-2-28-20(27)23-10-7-14(8-11-23)21-18(25)13-5-6-16-15(12-13)22-19(26)17-4-3-9-24(16)17/h5-6,12,14,17H,2-4,7-11H2,1H3,(H,21,25)(H,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -3.38472  SlogP: 1.9582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471277  Sterimol/B1: 2.31033  Sterimol/B2: 3.9151  Sterimol/B3: 4.36116
  Sterimol/B4: 6.52288  Sterimol/L: 20.9208 
 
 Surface and Volume Properties
  Accessible surface: 659.642  Positive charged surface: 483.802  Negative charged surface: 175.84  Volume: 361.25
  Hydrophobic surface: 488.724  Hydrophilic surface: 170.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.