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CHEMDIV-ZINC06901563

 MMsINC code: MMs01059367
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1ccc(cc1)C1N(CC(=O)NC2CCCC2)C(=O)c2n(c3c(c12)cccc3)C
InChI:   InChI=1/C25H27N3O3/c1-27-20-10-6-5-9-19(20)22-23(16-11-13-18(31-2)14-12-16)28(25(30)24(22)27)15-21(29)26-17-7-3-4-8-17/h5-6,9-14,17,23H,3-4,7-8,15H2,1-2H3,(H,26,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.83102  SlogP: 4.2456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140801  Sterimol/B1: 2.39164  Sterimol/B2: 2.45469  Sterimol/B3: 6.75665
  Sterimol/B4: 11.9395  Sterimol/L: 17.4372 
 
 Surface and Volume Properties
  Accessible surface: 713.286  Positive charged surface: 494.114  Negative charged surface: 214.988  Volume: 410
  Hydrophobic surface: 633.138  Hydrophilic surface: 80.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.