ASINEX-ZINC04561079

MMsINC code: MMs00352530

• Type: Neutral
• Formula: C₂₀H₂₉N₅O₃
• SMILES: O=C(NC1CCCCC1)C(=O)NN\C(=C/C(=O)Nc1ccc(N(C)C)cc1)\C
• InChI: InChI=1/C20H29N5O3/c1-14(13-18(26)21-16-9-11-17(12-10-16)25(2)3)23-24-20(28)19(27)22-15-7-5-4-6-8-15/h9-13,15,23H,4-8H2,1-3H3,(H,21,26)(H,22,27)(H,24,28)/b14-13-

Potential Energy
Epot(MMFF94)=120.624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.484 g/mol
• logS: -3.60668
• SlogP: 1.6646
• Reactive groups: 0

Topological Properties

• Globularity: 0.0262253
• Sterimol/B1: 2.28892
• Sterimol/B2: 3.45229
• Sterimol/B3: 3.79778
• Sterimol/B4: 10.3193
• Sterimol/L: 21.2541

Surface and Volume Properties

• Accessible surface: 716.897
• Positive charged surface: 518.512
• Negative charged surface: 198.385
• Volume: 384.375
• Hydrophobic surface: 581.181
• Hydrophilic surface: 135.716

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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