NCID-ZINC05462369

MMsINC code: MMs02464214

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)C(O)C)C(=O)NC(CCCCN)C(O)=O
• InChI: InChI=1/C19H30N4O6/c1-11(24)16(21)18(27)23-15(10-12-5-7-13(25)8-6-12)17(26)22-14(19(28)29)4-2-3-9-20/h5-8,11,14-16,24-25H,2-4,9-10,20-21H2,1H3,(H,22,26)(H,23,27)(H,28,29)/t11-,14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=107.894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.471 g/mol
• logS: -1.51164
• SlogP: -1.17403
• Reactive groups: 0

Topological Properties

• Globularity: 0.181375
• Sterimol/B1: 2.3379
• Sterimol/B2: 3.00571
• Sterimol/B3: 7.88816
• Sterimol/B4: 11.0572
• Sterimol/L: 16.1993

Surface and Volume Properties

• Accessible surface: 714.166
• Positive charged surface: 511.294
• Negative charged surface: 202.872
• Volume: 388.625
• Hydrophobic surface: 370.478
• Hydrophilic surface: 343.688

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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