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CHEMDIV-ZINC04961919

 MMsINC code: MMs00974782
Type: Neutral
Formula: C23H26N4O4
SMILES:   O1CCN(CC1)c1cc(NCCN(CCO)C)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C23H26N4O4/c1-26(8-11-28)7-6-24-17-14-18(27-9-12-30-13-10-27)21-20-19(17)22(29)15-4-2-3-5-16(15)23(20)31-25-21/h2-5,14,24,28H,6-13H2,1H3

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Potential Energy
Epot(MMFF94)=237.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -4.4111  SlogP: 2.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876802  Sterimol/B1: 2.35447  Sterimol/B2: 5.92542  Sterimol/B3: 6.09364
  Sterimol/B4: 7.88474  Sterimol/L: 16.6393 
 
 Surface and Volume Properties
  Accessible surface: 697.004  Positive charged surface: 523.241  Negative charged surface: 168.9  Volume: 396.125
  Hydrophobic surface: 547.845  Hydrophilic surface: 149.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00974783
CHEMDIV-ZINC04961919