ANALYTICONDISCOVERY-ZINC03840063

MMsINC code: MMs00026968

• Type: Neutral
• Formula: C₁₉H₃₂N₄O₅
• SMILES: OC1C(NC(=O)C2CCNCC2)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C19H32N4O5/c1-10(2)7-14(17(20)26)23-19(28)12-8-13(16(25)15(24)9-12)22-18(27)11-3-5-21-6-4-11/h8,10-11,13-16,21,24-25H,3-7,9H2,1-2H3,(H2,20,26)(H,22,27)(H,23,28)/t13-,14-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=57.8233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.488 g/mol
• logS: -1.99055
• SlogP: -1.4611
• Reactive groups: 0

Topological Properties

• Globularity: 0.121939
• Sterimol/B1: 2.09836
• Sterimol/B2: 4.02448
• Sterimol/B3: 5.40005
• Sterimol/B4: 8.29574
• Sterimol/L: 16.9749

Surface and Volume Properties

• Accessible surface: 687.958
• Positive charged surface: 507.176
• Negative charged surface: 180.782
• Volume: 379.125
• Hydrophobic surface: 374.797
• Hydrophilic surface: 313.161

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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