ANALYTICONDISCOVERY-ZINC05397622

MMsINC code: MMs00036060

• Type: Neutral
• Formula: C₂₆H₃₈N₆O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)NC1CCCCC1)C(=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C26H38N6O4/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/h10-13,19,21-22H,3-9,14-17H2,1-2H3,(H,27,33)(H,28,36)(H,29,34)/t21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=149.622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.628 g/mol
• logS: -3.77773
• SlogP: 1.3161
• Reactive groups: 0

Topological Properties

• Globularity: 0.0556659
• Sterimol/B1: 2.64386
• Sterimol/B2: 3.17051
• Sterimol/B3: 4.61933
• Sterimol/B4: 12.0462
• Sterimol/L: 20.4009

Surface and Volume Properties

• Accessible surface: 826.069
• Positive charged surface: 660.973
• Negative charged surface: 165.096
• Volume: 481.375
• Hydrophobic surface: 689.675
• Hydrophilic surface: 136.394

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