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NCID-ZINC01671422

 MMsINC code: MMs02307420
Type: Neutral
Formula: C18H28N2O3
SMILES:   O(C(=O)c1ccc(NC(=O)C(N(CC)CC)C)cc1)CCCC
InChI:   InChI=1/C18H28N2O3/c1-5-8-13-23-18(22)15-9-11-16(12-10-15)19-17(21)14(4)20(6-2)7-3/h9-12,14H,5-8,13H2,1-4H3,(H,19,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -3.89242  SlogP: 3.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368035  Sterimol/B1: 2.78982  Sterimol/B2: 3.48224  Sterimol/B3: 4.30409
  Sterimol/B4: 5.06322  Sterimol/L: 21.2809 
 
 Surface and Volume Properties
  Accessible surface: 642.376  Positive charged surface: 449.748  Negative charged surface: 192.628  Volume: 334.125
  Hydrophobic surface: 491.261  Hydrophilic surface: 151.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02307421
NCID-ZINC01671422