ASINEX-ZINC05017740

MMsINC code: MMs00436787

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃
• SMILES: O=C1NC(C(C(OC)=O)=C(N1)CN1CCCCC1C)c1ccccc1C
• InChI: InChI=1/C20H27N3O3/c1-13-8-4-5-10-15(13)18-17(19(24)26-3)16(21-20(25)22-18)12-23-11-7-6-9-14(23)2/h4-5,8,10,14,18H,6-7,9,11-12H2,1-3H3,(H2,21,22,25)/t14-,18+/m0/s1

Potential Energy
Epot(MMFF94)=42.9412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.454 g/mol
• logS: -3.96337
• SlogP: 2.74592
• Reactive groups: 0

Topological Properties

• Globularity: 0.250035
• Sterimol/B1: 3.95677
• Sterimol/B2: 4.93214
• Sterimol/B3: 5.92977
• Sterimol/B4: 6.6379
• Sterimol/L: 13.8331

Surface and Volume Properties

• Accessible surface: 586.63
• Positive charged surface: 415.042
• Negative charged surface: 171.588
• Volume: 351.75
• Hydrophobic surface: 461.77
• Hydrophilic surface: 124.86

Pharmacophoric Properties

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