IBS-ZINC05025201

MMsINC code: MMs01913337

• Type: Neutral
• Formula: C₂₁H₂₈N₄O₄
• SMILES: O1CCN(CC1)CCCN\C(\CC)=C/1\C(=O)N(c2ccccc2C)C(=O)NC\1=O
• InChI: InChI=1/C21H28N4O4/c1-3-16(22-9-6-10-24-11-13-29-14-12-24)18-19(26)23-21(28)25(20(18)27)17-8-5-4-7-15(17)2/h4-5,7-8,22H,3,6,9-14H2,1-2H3,(H,23,26,28)/b18-16-

Potential Energy
Epot(MMFF94)=93.0836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.479 g/mol
• logS: -3.3543
• SlogP: 1.55382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0788961
• Sterimol/B1: 2.5225
• Sterimol/B2: 3.0679
• Sterimol/B3: 5.42424
• Sterimol/B4: 10.5749
• Sterimol/L: 17.0756

Surface and Volume Properties

• Accessible surface: 681.06
• Positive charged surface: 486.275
• Negative charged surface: 194.785
• Volume: 384.625
• Hydrophobic surface: 530.264
• Hydrophilic surface: 150.796

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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