SIAL-ZINC05273926

MMsINC code: MMs03927359

• Type: Neutral
• Formula: C₂₂H₃₃N₅O₅
• SMILES: Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N
• InChI: InChI=1/C22H33N5O5/c1-13(2)10-17(20(30)25-12-19(24)29)26-21(31)18-4-3-9-27(18)22(32)16(23)11-14-5-7-15(28)8-6-14/h5-8,13,16-18,28H,3-4,9-12,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)/t16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=139.797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.536 g/mol
• logS: -3.5514
• SlogP: -0.61463
• Reactive groups: 0

Topological Properties

• Globularity: 0.0820861
• Sterimol/B1: 2.11469
• Sterimol/B2: 4.27787
• Sterimol/B3: 6.80983
• Sterimol/B4: 6.95949
• Sterimol/L: 21.5253

Surface and Volume Properties

• Accessible surface: 760.754
• Positive charged surface: 526.99
• Negative charged surface: 233.764
• Volume: 427.875
• Hydrophobic surface: 442.968
• Hydrophilic surface: 317.786

Pharmacophoric Properties

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