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PUBCHEM-ZINC06200524

 MMsINC code: MMs03607950
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C1N(C(C(=O)NC(C)(C)C)C)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C24H27N3O2/c1-14-20(18-12-8-9-13-19(18)25-14)21-16-10-6-7-11-17(16)23(29)27(21)15(2)22(28)26-24(3,4)5/h6-13,15,21,25H,1-5H3,(H,26,28)/t15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.40002  SlogP: 4.42022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301495  Sterimol/B1: 2.12957  Sterimol/B2: 4.30924  Sterimol/B3: 6.87293
  Sterimol/B4: 7.36121  Sterimol/L: 14.9611 
 
 Surface and Volume Properties
  Accessible surface: 614.982  Positive charged surface: 384.721  Negative charged surface: 229.408  Volume: 390.625
  Hydrophobic surface: 494.643  Hydrophilic surface: 120.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.