PUBCHEM-ZINC03870891

MMsINC code: MMs03080015

• Type: Neutral
• Formula: C₁₉H₃₇N₅O₅
• SMILES: O=C(NC(C(C)(C)C)C(=O)NC(C(=O)NCCN)C)C(CC(C)C)CC(=O)NO
• InChI: InChI=1/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/t12-,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=117.294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.535 g/mol
• logS: -2.65256
• SlogP: -0.3453
• Reactive groups: 0

Topological Properties

• Globularity: 0.0516991
• Sterimol/B1: 2.1011
• Sterimol/B2: 3.48218
• Sterimol/B3: 5.22297
• Sterimol/B4: 7.97364
• Sterimol/L: 22.2939

Surface and Volume Properties

• Accessible surface: 716.842
• Positive charged surface: 513.029
• Negative charged surface: 203.813
• Volume: 412.625
• Hydrophobic surface: 371.782
• Hydrophilic surface: 345.06

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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