IBS-ZINC05352156

MMsINC code: MMs01943949

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₂
• SMILES: O(C)c1c2cc([nH]c2ccc1)C(=O)NCC1N(CCC1)CC
• InChI: InChI=1/C17H23N3O2/c1-3-20-9-5-6-12(20)11-18-17(21)15-10-13-14(19-15)7-4-8-16(13)22-2/h4,7-8,10,12,19H,3,5-6,9,11H2,1-2H3,(H,18,21)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=63.4013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.39 g/mol
• logS: -2.80169
• SlogP: 2.3906
• Reactive groups: 0

Topological Properties

• Globularity: 0.0259197
• Sterimol/B1: 2.48404
• Sterimol/B2: 2.56978
• Sterimol/B3: 3.84368
• Sterimol/B4: 6.41482
• Sterimol/L: 17.2157

Surface and Volume Properties

• Accessible surface: 572.674
• Positive charged surface: 410.795
• Negative charged surface: 156.303
• Volume: 303.5
• Hydrophobic surface: 475.822
• Hydrophilic surface: 96.852

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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