ASINEX-ZINC02313727

MMsINC code: MMs00268622

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₃
• SMILES: O(CCNC(=O)Cn1cc(c2c1cccc2)\C=C(\C(=O)NC1CCCC1)/C#N)C
• InChI: InChI=1/C22H26N4O3/c1-29-11-10-24-21(27)15-26-14-17(19-8-4-5-9-20(19)26)12-16(13-23)22(28)25-18-6-2-3-7-18/h4-5,8-9,12,14,18H,2-3,6-7,10-11,15H2,1H3,(H,24,27)(H,25,28)/b16-12+

Potential Energy
Epot(MMFF94)=76.3017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.475 g/mol
• logS: -3.87883
• SlogP: 2.63608
• Reactive groups: 0

Topological Properties

• Globularity: 0.0329262
• Sterimol/B1: 2.22868
• Sterimol/B2: 2.92631
• Sterimol/B3: 4.04663
• Sterimol/B4: 10.3653
• Sterimol/L: 20.5758

Surface and Volume Properties

• Accessible surface: 725.737
• Positive charged surface: 500.301
• Negative charged surface: 220.452
• Volume: 389
• Hydrophobic surface: 586.091
• Hydrophilic surface: 139.646

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1