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PUBCHEM-ZINC03777909

 MMsINC code: MMs03075774
Type: Neutral
Formula: C24H33N3O2
SMILES:   OC1CCCC1NC(=O)C1CC2C(N(C1)C)Cc1c3c2cccc3n(c1)C(C)C
InChI:   InChI=1/C24H33N3O2/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28/h4,6,8,13-14,16,18-19,21-22,28H,5,7,9-12H2,1-3H3,(H,25,29)/t16-,18-,19+,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -3.04583  SlogP: 3.30727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495013  Sterimol/B1: 2.92018  Sterimol/B2: 4.70366  Sterimol/B3: 4.87505
  Sterimol/B4: 6.13882  Sterimol/L: 20.1386 
 
 Surface and Volume Properties
  Accessible surface: 679.239  Positive charged surface: 512.233  Negative charged surface: 162.843  Volume: 405.25
  Hydrophobic surface: 554.949  Hydrophilic surface: 124.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03075775
PUBCHEM-ZINC03777909