CHEMBRIDGE-ZINC02973686

MMsINC code: MMs00744227

• Type: Neutral
• Formula: C₁₆H₂₃N₅O₅
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)NCC(=O)NCC(=O)N)C
• InChI: InChI=1/C16H23N5O5/c1-9(15(25)20-8-14(24)19-7-13(18)23)21-16(26)12(17)6-10-2-4-11(22)5-3-10/h2-5,9,12,22H,6-8,17H2,1H3,(H2,18,23)(H,19,24)(H,20,25)(H,21,26)/t9-,12+/m1/s1

Potential Energy
Epot(MMFF94)=90.684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.39 g/mol
• logS: -1.8728
• SlogP: -2.51563
• Reactive groups: 0

Topological Properties

• Globularity: 0.0197402
• Sterimol/B1: 2.21054
• Sterimol/B2: 2.52393
• Sterimol/B3: 5.05803
• Sterimol/B4: 6.57133
• Sterimol/L: 22.6189

Surface and Volume Properties

• Accessible surface: 662.017
• Positive charged surface: 430.672
• Negative charged surface: 231.345
• Volume: 335.125
• Hydrophobic surface: 302.099
• Hydrophilic surface: 359.918

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0