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CHEMDIV-ZINC02714397

 MMsINC code: MMs00885354
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C1N(CCC1)CCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C26H27N5O/c1-19-10-12-21(13-11-19)31-17-22(20-7-3-2-4-8-20)24-25(28-18-29-26(24)31)27-14-6-16-30-15-5-9-23(30)32/h2-4,7-8,10-13,17-18H,5-6,9,14-16H2,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -7.04147  SlogP: 4.82032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342809  Sterimol/B1: 3.26538  Sterimol/B2: 4.1377  Sterimol/B3: 5.18114
  Sterimol/B4: 6.75446  Sterimol/L: 21.3262 
 
 Surface and Volume Properties
  Accessible surface: 749.117  Positive charged surface: 503.53  Negative charged surface: 240.412  Volume: 426.75
  Hydrophobic surface: 637.558  Hydrophilic surface: 111.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.