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CHEMDIV-ZINC03906332

 MMsINC code: MMs00919053
Type: Neutral
Formula: C20H29N3O3
SMILES:   O1CCCC1C(=O)Nc1ccc(cc1)C(=O)NCCN1CCC(CC1)C
InChI:   InChI=1/C20H29N3O3/c1-15-8-11-23(12-9-15)13-10-21-19(24)16-4-6-17(7-5-16)22-20(25)18-3-2-14-26-18/h4-7,15,18H,2-3,8-14H2,1H3,(H,21,24)(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -3.59538  SlogP: 2.2658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259853  Sterimol/B1: 3.18638  Sterimol/B2: 4.01829  Sterimol/B3: 4.07605
  Sterimol/B4: 5.18239  Sterimol/L: 22.262 
 
 Surface and Volume Properties
  Accessible surface: 674.296  Positive charged surface: 504.295  Negative charged surface: 170.001  Volume: 362.125
  Hydrophobic surface: 553.776  Hydrophilic surface: 120.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00919054
CHEMDIV-ZINC03906332