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CHEMBLOCK-ZINC00982306

 MMsINC code: MMs00510068
Type: Neutral
Formula: C26H31N3O2
SMILES:   O=C(Nc1cc(ccc1)C)C1(N(C(=O)Cc2c3c([nH]c2)cccc3)CC)CCCCC1
InChI:   InChI=1/C26H31N3O2/c1-3-29(24(30)17-20-18-27-23-13-6-5-12-22(20)23)26(14-7-4-8-15-26)25(31)28-21-11-9-10-19(2)16-21/h5-6,9-13,16,18,27H,3-4,7-8,14-15,17H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -6.04509  SlogP: 5.20889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139632  Sterimol/B1: 2.56553  Sterimol/B2: 4.14801  Sterimol/B3: 6.74343
  Sterimol/B4: 7.94967  Sterimol/L: 17.8408 
 
 Surface and Volume Properties
  Accessible surface: 684.387  Positive charged surface: 436.654  Negative charged surface: 244.561  Volume: 420.75
  Hydrophobic surface: 596.759  Hydrophilic surface: 87.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.