ANALYTICONDISCOVERY-ZINC08254628

MMsINC code: MMs00038962

• Type: Neutral
• Formula: C₂₆H₃₂N₆O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C26H32N6O4/c1-30(2)20-12-10-18(11-13-20)25(35)32-16-15-31(26(36)28-19-7-4-3-5-8-19)17-22(32)24(34)29-21-9-6-14-27-23(21)33/h3-5,7-8,10-13,21-22H,6,9,14-17H2,1-2H3,(H,27,33)(H,28,36)(H,29,34)/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=224.828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.58 g/mol
• logS: -4.13045
• SlogP: 1.5059
• Reactive groups: 0

Topological Properties

• Globularity: 0.0438391
• Sterimol/B1: 2.57109
• Sterimol/B2: 4.34481
• Sterimol/B3: 5.23191
• Sterimol/B4: 11.0272
• Sterimol/L: 20.1895

Surface and Volume Properties

• Accessible surface: 781.924
• Positive charged surface: 558.113
• Negative charged surface: 223.811
• Volume: 464.5
• Hydrophobic surface: 645.79
• Hydrophilic surface: 136.134

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0