FDA-ZINC03830351

MMsINC code: MMs01726141

• Type: Neutral
• Formula: C₂₆H₃₇N₅O₂
• SMILES: O=C(N(CCCN(C)C)C(=O)NCC)C1CC2C(N(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)/t19-,21+,23-/m0/s1

Potential Energy
Epot(MMFF94)=96.1125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.615 g/mol
• logS: -2.99143
• SlogP: 3.19387
• Reactive groups: 0

Topological Properties

• Globularity: 0.272598
• Sterimol/B1: 2.49862
• Sterimol/B2: 5.31652
• Sterimol/B3: 6.24662
• Sterimol/B4: 10.8622
• Sterimol/L: 17.1429

Surface and Volume Properties

• Accessible surface: 758.695
• Positive charged surface: 565.434
• Negative charged surface: 190.3
• Volume: 460
• Hydrophobic surface: 600.097
• Hydrophilic surface: 158.598

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1