NCID-ZINC05957689

MMsINC code: MMs02513874

• Type: Neutral
• Formula: C₂₁H₃₃N₅O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(C)C)C(OC)=O
• InChI: InChI=1/C21H33N5O5/c1-14(2)12-17(19(28)30-3)25-18(27)16(10-7-11-24-20(22)23)26-21(29)31-13-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3,(H,25,27)(H,26,29)(H4,22,23,24)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=23.7589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.525 g/mol
• logS: -4.47207
• SlogP: 1.51497
• Reactive groups: 0

Topological Properties

• Globularity: 0.076303
• Sterimol/B1: 2.95642
• Sterimol/B2: 3.46982
• Sterimol/B3: 5.1304
• Sterimol/B4: 12.1373
• Sterimol/L: 18.4235

Surface and Volume Properties

• Accessible surface: 795.561
• Positive charged surface: 554.778
• Negative charged surface: 240.783
• Volume: 424.5
• Hydrophobic surface: 504.158
• Hydrophilic surface: 291.403

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0