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CHEMDIV-ZINC04789359

 MMsINC code: MMs00955342
Type: Neutral
Formula: C29H31N3O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NCCCN(CC)c1ccccc1
InChI:   InChI=1/C29H31N3O2/c1-2-31(22-12-4-3-5-13-22)19-10-18-30-28(33)26-24-15-8-9-16-25(24)29(34)32-20-17-21-11-6-7-14-23(21)27(26)32/h3-9,11-16,26-27H,2,10,17-20H2,1H3,(H,30,33)/t26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.586 g/mol  logS: -5.85852  SlogP: 4.65167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562123  Sterimol/B1: 2.86968  Sterimol/B2: 3.25097  Sterimol/B3: 4.77067
  Sterimol/B4: 10.1068  Sterimol/L: 18.3743 
 
 Surface and Volume Properties
  Accessible surface: 763.42  Positive charged surface: 472.787  Negative charged surface: 290.634  Volume: 454.5
  Hydrophobic surface: 666.07  Hydrophilic surface: 97.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.