NCID-ZINC05542337

MMsINC code: MMs02472562

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₅
• SMILES: O(CC(CN)(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC2CCC1(C)C2(C)C
• InChI: InChI=1/C20H29N3O5/c1-18(2)13-7-8-20(18,4)17(9-13)28-12-19(3,11-21)15-6-5-14(22(24)25)10-16(15)23(26)27/h5-6,10,13,17H,7-9,11-12,21H2,1-4H3/t13-,17+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=220.934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.468 g/mol
• logS: -5.71378
• SlogP: 3.9508
• Reactive groups: 0

Topological Properties

• Globularity: 0.113254
• Sterimol/B1: 2.96952
• Sterimol/B2: 3.46837
• Sterimol/B3: 4.61792
• Sterimol/B4: 6.70331
• Sterimol/L: 17.464

Surface and Volume Properties

• Accessible surface: 596.379
• Positive charged surface: 332.385
• Negative charged surface: 263.995
• Volume: 365.875
• Hydrophobic surface: 356.776
• Hydrophilic surface: 239.603

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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