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CHEMDIV-ZINC02466666

 MMsINC code: MMs00878442
Type: Neutral
Formula: C27H33N3O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NCCCN1CCC(CC1)C
InChI:   InChI=1/C27H33N3O2/c1-19-11-16-29(17-12-19)15-6-14-28-26(31)24-22-9-4-5-10-23(22)27(32)30-18-13-20-7-2-3-8-21(20)25(24)30/h2-5,7-10,19,24-25H,6,11-18H2,1H3,(H,28,31)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -4.97682  SlogP: 3.85707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058475  Sterimol/B1: 2.44782  Sterimol/B2: 5.0533  Sterimol/B3: 6.1022
  Sterimol/B4: 7.36264  Sterimol/L: 19.4248 
 
 Surface and Volume Properties
  Accessible surface: 737.55  Positive charged surface: 513.969  Negative charged surface: 223.581  Volume: 436.625
  Hydrophobic surface: 653.628  Hydrophilic surface: 83.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00878443
CHEMDIV-ZINC02466666