ASINEX-ZINC01379676

MMsINC code: MMs00252243

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₂
• SMILES: O=C(NCc1ccc(cc1)C)C1N(CCC1)C(=O)NCc1ccccc1
• InChI: InChI=1/C21H25N3O2/c1-16-9-11-18(12-10-16)14-22-20(25)19-8-5-13-24(19)21(26)23-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,22,25)(H,23,26)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=41.2382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.45 g/mol
• logS: -4.23301
• SlogP: 3.51822
• Reactive groups: 0

Topological Properties

• Globularity: 0.0425962
• Sterimol/B1: 3.00468
• Sterimol/B2: 3.09663
• Sterimol/B3: 4.52201
• Sterimol/B4: 6.8339
• Sterimol/L: 21.1754

Surface and Volume Properties

• Accessible surface: 681.079
• Positive charged surface: 441.258
• Negative charged surface: 239.821
• Volume: 358.375
• Hydrophobic surface: 605.612
• Hydrophilic surface: 75.467

Pharmacophoric Properties

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