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CHEMDIV-ZINC06877461

 MMsINC code: MMs01052877
Type: Neutral
Formula: C20H26N4O4
SMILES:   O=C1N(CC(=O)N2C1CCCC2)CC(=O)Nc1ccc(cc1)C(=O)NCCC
InChI:   InChI=1/C20H26N4O4/c1-2-10-21-19(27)14-6-8-15(9-7-14)22-17(25)12-23-13-18(26)24-11-4-3-5-16(24)20(23)28/h6-9,16H,2-5,10-13H2,1H3,(H,21,27)(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -3.29823  SlogP: 0.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249458  Sterimol/B1: 2.90461  Sterimol/B2: 3.68411  Sterimol/B3: 3.99944
  Sterimol/B4: 4.71502  Sterimol/L: 22.747 
 
 Surface and Volume Properties
  Accessible surface: 688.128  Positive charged surface: 476.66  Negative charged surface: 211.468  Volume: 368.75
  Hydrophobic surface: 504.927  Hydrophilic surface: 183.201
 
 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: no related molecules available.