ASINEX-ZINC04981478

MMsINC code: MMs00421261

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₄
• SMILES: O=C(NC1CCN(CC1)CC(=O)NC1CCCCC1C)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C21H30N4O4/c1-15-4-2-3-5-19(15)23-20(26)14-24-12-10-17(11-13-24)22-21(27)16-6-8-18(9-7-16)25(28)29/h6-9,15,17,19H,2-5,10-14H2,1H3,(H,22,27)(H,23,26)/t15-,19+/m0/s1

Potential Energy
Epot(MMFF94)=87.2391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.495 g/mol
• logS: -4.61699
• SlogP: 2.4839
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437555
• Sterimol/B1: 2.47261
• Sterimol/B2: 2.57503
• Sterimol/B3: 5.30073
• Sterimol/B4: 6.42231
• Sterimol/L: 21.9166

Surface and Volume Properties

• Accessible surface: 691.494
• Positive charged surface: 450.092
• Negative charged surface: 241.402
• Volume: 386.875
• Hydrophobic surface: 529.575
• Hydrophilic surface: 161.919

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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