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CHEMDIV-ZINC06782451

 MMsINC code: MMs01022430
Type: Neutral
Formula: C23H29FN4O2
SMILES:   Fc1cc2N(CC(=O)NCCCN3CCCCC3CC)C(=O)c3n(-c2cc1)ccc3
InChI:   InChI=1/C23H29FN4O2/c1-2-18-7-3-4-12-26(18)13-6-11-25-22(29)16-28-21-15-17(24)9-10-19(21)27-14-5-8-20(27)23(28)30/h5,8-10,14-15,18H,2-4,6-7,11-13,16H2,1H3,(H,25,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.509 g/mol  logS: -3.76773  SlogP: 3.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440747  Sterimol/B1: 2.44188  Sterimol/B2: 2.56766  Sterimol/B3: 5.42954
  Sterimol/B4: 8.24797  Sterimol/L: 19.5709 
 
 Surface and Volume Properties
  Accessible surface: 705.294  Positive charged surface: 454.095  Negative charged surface: 251.199  Volume: 400
  Hydrophobic surface: 578.239  Hydrophilic surface: 127.055
 
 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


MMs01022431
CHEMDIV-ZINC06782451