ASINEX-ZINC00931437

MMsINC code: MMs00224849

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₂
• SMILES: O=C1c2ccc(nc2N(C=C1C(=O)NC1CCCc2c1cccc2)CC)C
• InChI: InChI=1/C22H23N3O2/c1-3-25-13-18(20(26)17-12-11-14(2)23-21(17)25)22(27)24-19-10-6-8-15-7-4-5-9-16(15)19/h4-5,7,9,11-13,19H,3,6,8,10H2,1-2H3,(H,24,27)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=70.8294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.445 g/mol
• logS: -4.58325
• SlogP: 3.58579
• Reactive groups: 1

Topological Properties

• Globularity: 0.0808501
• Sterimol/B1: 2.25231
• Sterimol/B2: 3.47294
• Sterimol/B3: 4.58059
• Sterimol/B4: 7.69549
• Sterimol/L: 17.0581

Surface and Volume Properties

• Accessible surface: 625.031
• Positive charged surface: 407.914
• Negative charged surface: 217.117
• Volume: 355
• Hydrophobic surface: 532.333
• Hydrophilic surface: 92.698

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