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CHEMDIV-ZINC02469356

 MMsINC code: MMs00879031
Type: Neutral
Formula: C26H30N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H30N4O2/c1-29-24(21-17-28-22-12-5-4-9-18(21)22)23(19-10-2-3-11-20(19)26(29)32)25(31)27-13-8-16-30-14-6-7-15-30/h2-5,9-12,17,23-24,28H,6-8,13-16H2,1H3,(H,27,31)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.552 g/mol  logS: -4.36586  SlogP: 3.776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067385  Sterimol/B1: 2.50653  Sterimol/B2: 5.44419  Sterimol/B3: 6.8716
  Sterimol/B4: 8.07195  Sterimol/L: 18.3826 
 
 Surface and Volume Properties
  Accessible surface: 722.122  Positive charged surface: 502.426  Negative charged surface: 217.201  Volume: 427.375
  Hydrophobic surface: 630.578  Hydrophilic surface: 91.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00879032
CHEMDIV-ZINC02469356