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OTAVA-ZINC01935246

 MMsINC code: MMs02569820
Type: Neutral
Formula: C17H27N3O2
SMILES:   O1CCN(CC1)CCCNCC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C17H27N3O2/c1-2-15-4-6-16(7-5-15)19-17(21)14-18-8-3-9-20-10-12-22-13-11-20/h4-7,18H,2-3,8-14H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.422 g/mol  logS: -2.73419  SlogP: 1.49937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255344  Sterimol/B1: 2.41063  Sterimol/B2: 3.27538  Sterimol/B3: 4.32021
  Sterimol/B4: 4.64928  Sterimol/L: 21.4789 
 
 Surface and Volume Properties
  Accessible surface: 626.059  Positive charged surface: 495.022  Negative charged surface: 131.037  Volume: 320.875
  Hydrophobic surface: 526.176  Hydrophilic surface: 99.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02569821
OTAVA-ZINC01935246