NCID-ZINC05663004

MMsINC code: MMs02483967

• Type: Neutral
• Formula: C₁₇H₂₆N₄O₃
• SMILES: O=C(NCc1ccccc1)C(NC(=O)C)CCCCNC(=O)NC
• InChI: InChI=1/C17H26N4O3/c1-13(22)21-15(10-6-7-11-19-17(24)18-2)16(23)20-12-14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-12H2,1-2H3,(H,20,23)(H,21,22)(H2,18,19,24)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=26.0004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.42 g/mol
• logS: -2.33004
• SlogP: 1.1732
• Reactive groups: 1

Topological Properties

• Globularity: 0.0448664
• Sterimol/B1: 2.05719
• Sterimol/B2: 3.10922
• Sterimol/B3: 3.79861
• Sterimol/B4: 10.7354
• Sterimol/L: 18.9161

Surface and Volume Properties

• Accessible surface: 666.475
• Positive charged surface: 485.603
• Negative charged surface: 180.871
• Volume: 337.875
• Hydrophobic surface: 510.742
• Hydrophilic surface: 155.733

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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