FDA-ZINC03830350

MMsINC code: MMs01726140

• Type: Ionized
• Formula: C₂₆H₃₉N₅O₂+2
• SMILES: O=C(N(CCC[NH+](C)C)C(=O)NCC)C1CC2C([NH+](C1)CC=C)Cc1c3c2cccc3[nH]c1
• InChI: InChI=1/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,21-,23+/m1/s1

Potential Energy
Epot(MMFF94)=44.6586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.631 g/mol
• logS: -2.94265
• SlogP: 0.35967
• Reactive groups: 0

Topological Properties

• Globularity: 0.365379
• Sterimol/B1: 2.51228
• Sterimol/B2: 3.52304
• Sterimol/B3: 9.25353
• Sterimol/B4: 10.1741
• Sterimol/L: 16.0411

Surface and Volume Properties

• Accessible surface: 761.818
• Positive charged surface: 570.522
• Negative charged surface: 188.792
• Volume: 474
• Hydrophobic surface: 523.482
• Hydrophilic surface: 238.336

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 2
• 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: 1