ASINEX-ZINC04520362

MMsINC code: MMs00348191

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₂
• SMILES: O=C1NC(CCCCCC(=O)Nc2cc(ccc2)CC)C(N1)C
• InChI: InChI=1/C18H27N3O2/c1-3-14-8-7-9-15(12-14)20-17(22)11-6-4-5-10-16-13(2)19-18(23)21-16/h7-9,12-13,16H,3-6,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=34.9293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.433 g/mol
• logS: -4.0684
• SlogP: 3.20787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0226778
• Sterimol/B1: 2.40666
• Sterimol/B2: 2.48973
• Sterimol/B3: 3.90334
• Sterimol/B4: 5.56226
• Sterimol/L: 21.1193

Surface and Volume Properties

• Accessible surface: 633.8
• Positive charged surface: 450.403
• Negative charged surface: 183.397
• Volume: 327.625
• Hydrophobic surface: 444.646
• Hydrophilic surface: 189.154

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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