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CHEMDIV-ZINC06894669

 MMsINC code: MMs01056445
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C1Nc2c(cccc2)C12N1C(CC2C(=O)NCC(C)c2ccccc2)CCC1
InChI:   InChI=1/C24H27N3O2/c1-16(17-8-3-2-4-9-17)15-25-22(28)20-14-18-10-7-13-27(18)24(20)19-11-5-6-12-21(19)26-23(24)29/h2-6,8-9,11-12,16,18,20H,7,10,13-15H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -4.47044  SlogP: 3.5497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126539  Sterimol/B1: 1.969  Sterimol/B2: 4.95747  Sterimol/B3: 6.16782
  Sterimol/B4: 6.59021  Sterimol/L: 17.107 
 
 Surface and Volume Properties
  Accessible surface: 651.475  Positive charged surface: 425.167  Negative charged surface: 226.308  Volume: 384.625
  Hydrophobic surface: 565.28  Hydrophilic surface: 86.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01056446
CHEMDIV-ZINC06894669