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CHEMDIV-ZINC04991763

 MMsINC code: MMs00977046
Type: Neutral
Formula: C21H27N3O4
SMILES:   O=C1N2C(CCCC2)C(c2c1cccc2)C(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C21H27N3O4/c1-2-28-21(27)23-13-11-22(12-14-23)20(26)18-15-7-3-4-8-16(15)19(25)24-10-6-5-9-17(18)24/h3-4,7-8,17-18H,2,5-6,9-14H2,1H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -2.92363  SlogP: 2.0792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110763  Sterimol/B1: 2.0118  Sterimol/B2: 5.0782  Sterimol/B3: 6.68576
  Sterimol/B4: 6.96386  Sterimol/L: 17.1545 
 
 Surface and Volume Properties
  Accessible surface: 639.204  Positive charged surface: 462.387  Negative charged surface: 176.818  Volume: 367.875
  Hydrophobic surface: 524.552  Hydrophilic surface: 114.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.