ANALYTICONDISCOVERY-ZINC04200939

MMsINC code: MMs00029666

• Type: Neutral
• Formula: C₂₄H₃₀N₆O₅
• SMILES: O(C)c1cc(NC(=O)NC2CCN(C(=O)c3n(ccc3)C)C2C(=O)N2CCCC2C(=O)N)ccc1
• InChI: InChI=1/C24H30N6O5/c1-28-11-4-9-19(28)22(32)30-13-10-17(20(30)23(33)29-12-5-8-18(29)21(25)31)27-24(34)26-15-6-3-7-16(14-15)35-2/h3-4,6-7,9,11,14,17-18,20H,5,8,10,12-13H2,1-2H3,(H2,25,31)(H2,26,27,34)/t17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=139.478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.541 g/mol
• logS: -3.05133
• SlogP: 1.274
• Reactive groups: 0

Topological Properties

• Globularity: 0.0790292
• Sterimol/B1: 2.55117
• Sterimol/B2: 5.39609
• Sterimol/B3: 5.78384
• Sterimol/B4: 7.82172
• Sterimol/L: 19.5302

Surface and Volume Properties

• Accessible surface: 771.689
• Positive charged surface: 548.04
• Negative charged surface: 223.649
• Volume: 445.75
• Hydrophobic surface: 573.03
• Hydrophilic surface: 198.659

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0