ASINEX-ZINC04981844

MMsINC code: MMs00421412

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₃
• SMILES: O=C(N1CCC(CC1)C(=O)N)C1(NC(=O)NCc2ccccc2)CCCCC1
• InChI: InChI=1/C21H30N4O3/c22-18(26)17-9-13-25(14-10-17)19(27)21(11-5-2-6-12-21)24-20(28)23-15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H2,22,26)(H2,23,24,28)

Potential Energy
Epot(MMFF94)=58.1394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.496 g/mol
• logS: -3.49737
• SlogP: 2.179
• Reactive groups: 1

Topological Properties

• Globularity: 0.148264
• Sterimol/B1: 3.48201
• Sterimol/B2: 3.48604
• Sterimol/B3: 4.22151
• Sterimol/B4: 8.58117
• Sterimol/L: 14.7645

Surface and Volume Properties

• Accessible surface: 615.322
• Positive charged surface: 423.616
• Negative charged surface: 191.706
• Volume: 376.875
• Hydrophobic surface: 474.644
• Hydrophilic surface: 140.678

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1