PUBCHEM-ZINC00700358

MMsINC code: MMs02730768

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₂
• SMILES: O=C(N1CC(CCC1)C(=O)NC(CCc1ccccc1)C)c1nccnc1
• InChI: InChI=1/C21H26N4O2/c1-16(9-10-17-6-3-2-4-7-17)24-20(26)18-8-5-13-25(15-18)21(27)19-14-22-11-12-23-19/h2-4,6-7,11-12,14,16,18H,5,8-10,13,15H2,1H3,(H,24,26)/t16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=109.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.465 g/mol
• logS: -1.90144
• SlogP: 2.46627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0589458
• Sterimol/B1: 2.24373
• Sterimol/B2: 2.25641
• Sterimol/B3: 5.8326
• Sterimol/B4: 8.17781
• Sterimol/L: 19.5167

Surface and Volume Properties

• Accessible surface: 665.54
• Positive charged surface: 480.008
• Negative charged surface: 185.533
• Volume: 367.75
• Hydrophobic surface: 560.449
• Hydrophilic surface: 105.091

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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