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CHEMDIV-ZINC04904729

 MMsINC code: MMs00962829
Type: Neutral
Formula: C27H33N3O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCC=1CCCCC=1)C1CCCCC1
InChI:   InChI=1/C27H33N3O2/c1-29-23-15-9-8-14-21(23)24-22(26(31)28-17-16-19-10-4-2-5-11-19)18-30(27(32)25(24)29)20-12-6-3-7-13-20/h8-10,14-15,18,20H,2-7,11-13,16-17H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -5.77747  SlogP: 5.6736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548818  Sterimol/B1: 3.52119  Sterimol/B2: 3.81535  Sterimol/B3: 5.95899
  Sterimol/B4: 10.2149  Sterimol/L: 17.9513 
 
 Surface and Volume Properties
  Accessible surface: 742.325  Positive charged surface: 532.809  Negative charged surface: 203.676  Volume: 437.375
  Hydrophobic surface: 674.241  Hydrophilic surface: 68.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.