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CHEMDIV-ZINC06803392

 MMsINC code: MMs01030544
Type: Neutral
Formula: C27H35N3O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCN(C)C1CCCCC1)Cc1ccccc1C
InChI:   InChI=1/C27H35N3O2/c1-20-10-6-7-11-21(20)19-30-25-15-9-8-14-23(25)24(26(30)27(31)32)18-28-16-17-29(2)22-12-4-3-5-13-22/h6-11,14-15,22,28H,3-5,12-13,16-19H2,1-2H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.04246  SlogP: 5.58312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824415  Sterimol/B1: 2.96552  Sterimol/B2: 5.562  Sterimol/B3: 6.06554
  Sterimol/B4: 6.58284  Sterimol/L: 19.0661 
 
 Surface and Volume Properties
  Accessible surface: 744.56  Positive charged surface: 517.027  Negative charged surface: 222.388  Volume: 446.75
  Hydrophobic surface: 645.291  Hydrophilic surface: 99.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01030545
CHEMDIV-ZINC06803392