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BACHEM-ZINC02569804

 MMsINC code: MMs00484411
Type: Neutral
Formula: C18H29N3O3
SMILES:   O(CCNC(C(C)C)C(=O)NC(C(=O)Nc1ccccc1)C)CC
InChI:   InChI=1/C18H29N3O3/c1-5-24-12-11-19-16(13(2)3)18(23)20-14(4)17(22)21-15-9-7-6-8-10-15/h6-10,13-14,16,19H,5,11-12H2,1-4H3,(H,20,23)(H,21,22)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -3.05429  SlogP: 1.7805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033263  Sterimol/B1: 2.69358  Sterimol/B2: 4.3235  Sterimol/B3: 4.76728
  Sterimol/B4: 5.04938  Sterimol/L: 20.6111 
 
 Surface and Volume Properties
  Accessible surface: 666.791  Positive charged surface: 461.756  Negative charged surface: 205.034  Volume: 347.75
  Hydrophobic surface: 527.488  Hydrophilic surface: 139.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs00484412
BACHEM-ZINC02569804