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NCID-ZINC05202694

 MMsINC code: MMs02448224
Type: Neutral
Formula: C27H43N3O
SMILES:   O=C(NCC(C(CC)C)(CCN(CC)C)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C27H43N3O/c1-7-22(5)27(18-19-29(6)8-2,21-28-26(31)20-30(9-3)10-4)25-17-13-15-23-14-11-12-16-24(23)25/h11-17,22H,7-10,18-21H2,1-6H3,(H,28,31)/t22-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.661 g/mol  logS: -6.07153  SlogP: 4.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144753  Sterimol/B1: 2.40981  Sterimol/B2: 4.35976  Sterimol/B3: 5.54399
  Sterimol/B4: 11.1156  Sterimol/L: 18.1558 
 
 Surface and Volume Properties
  Accessible surface: 753.335  Positive charged surface: 543.781  Negative charged surface: 205.686  Volume: 465.125
  Hydrophobic surface: 634.421  Hydrophilic surface: 118.914
 
 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: 0
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Ions/Tautomers related molecules


MMs02448225
NCID-ZINC05202694