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COMGENEX-ZINC06833348

 MMsINC code: MMs01212646
Type: Neutral
Formula: C22H33N3O4
SMILES:   O1CC(N(C(=O)c2cc(OC)ccc2)C12CCC(CC2)C)C(=O)NCCN(C)C
InChI:   InChI=1/C22H33N3O4/c1-16-8-10-22(11-9-16)25(21(27)17-6-5-7-18(14-17)28-4)19(15-29-22)20(26)23-12-13-24(2)3/h5-7,14,16,19H,8-13,15H2,1-4H3,(H,23,26)/t16-,19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=305.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.523 g/mol  logS: -3.87966  SlogP: 2.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847314  Sterimol/B1: 3.20604  Sterimol/B2: 4.50098  Sterimol/B3: 6.59604
  Sterimol/B4: 6.60634  Sterimol/L: 16.9739 
 
 Surface and Volume Properties
  Accessible surface: 652.857  Positive charged surface: 530.435  Negative charged surface: 122.422  Volume: 390.25
  Hydrophobic surface: 583.075  Hydrophilic surface: 69.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01212647
COMGENEX-ZINC06833348