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CHEMDIV-ZINC02948566

 MMsINC code: MMs00896854
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCN(CC)c1ccccc1
InChI:   InChI=1/C23H29N3O2/c1-3-25(20-7-5-4-6-8-20)16-15-24-23(28)21-13-14-22(27)26(21)17-19-11-9-18(2)10-12-19/h4-12,21H,3,13-17H2,1-2H3,(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.353  SlogP: 3.39512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468052  Sterimol/B1: 2.49716  Sterimol/B2: 2.91073  Sterimol/B3: 4.47541
  Sterimol/B4: 9.61779  Sterimol/L: 19.1701 
 
 Surface and Volume Properties
  Accessible surface: 706.349  Positive charged surface: 454.783  Negative charged surface: 251.567  Volume: 392.625
  Hydrophobic surface: 601.431  Hydrophilic surface: 104.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.