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CHEMDIV-ZINC02468730

 MMsINC code: MMs00878937
Type: Neutral
Formula: C28H35N5O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN1CCN(CC1)C)c1c2c(n(c1)C)cccc
2
InChI:   InChI=1/C28H35N5O2/c1-30-15-17-33(18-16-30)14-8-13-29-27(34)25-21-10-4-5-11-22(21)28(35)32(3)26(25)23-19-31(2)24-12-7-6-9-20(23)24/h4-7,9-12,19,25-26H,8,13-18H2,1-3H3,(H,29,34)/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.621 g/mol  logS: -3.75422  SlogP: 3.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952124  Sterimol/B1: 4.20178  Sterimol/B2: 5.36949  Sterimol/B3: 6.48756
  Sterimol/B4: 6.61262  Sterimol/L: 21.2374 
 
 Surface and Volume Properties
  Accessible surface: 807.681  Positive charged surface: 620.093  Negative charged surface: 183.409  Volume: 476.25
  Hydrophobic surface: 746.464  Hydrophilic surface: 61.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00878938
CHEMDIV-ZINC02468730