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NCID-ZINC05106391

 MMsINC code: MMs02442428
Type: Neutral
Formula: C27H31N3O3
SMILES:   OC1C(CCN(C(=O)c2ccccc2)C1Cc1c2c([nH]c1)cccc2)CC(=O)N1CCCC1
InChI:   InChI=1/C27H31N3O3/c31-25(29-13-6-7-14-29)17-20-12-15-30(27(33)19-8-2-1-3-9-19)24(26(20)32)16-21-18-28-23-11-5-4-10-22(21)23/h1-5,8-11,18,20,24,26,28,32H,6-7,12-17H2/t20-,24+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.563 g/mol  logS: -4.26957  SlogP: 3.61467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127036  Sterimol/B1: 2.56146  Sterimol/B2: 4.31464  Sterimol/B3: 4.45485
  Sterimol/B4: 14.1941  Sterimol/L: 15.7468 
 
 Surface and Volume Properties
  Accessible surface: 741.772  Positive charged surface: 498.54  Negative charged surface: 239.683  Volume: 436.625
  Hydrophobic surface: 638.337  Hydrophilic surface: 103.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.