NCID-ZINC05807740

MMsINC code: MMs02498031

• Type: Neutral
• Formula: C₁₈H₂₆N₄O₆
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NCC
• InChI: InChI=1/C18H26N4O6/c1-5-19-15(23)11-20-16(24)14(21-17(25)28-18(2,3)4)10-12-6-8-13(9-7-12)22(26)27/h6-9,14H,5,10-11H2,1-4H3,(H,19,23)(H,20,24)(H,21,25)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=91.5507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.428 g/mol
• logS: -4.11351
• SlogP: 1.28287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0373676
• Sterimol/B1: 3.0848
• Sterimol/B2: 3.61069
• Sterimol/B3: 6.11469
• Sterimol/B4: 8.16673
• Sterimol/L: 18.5891

Surface and Volume Properties

• Accessible surface: 683.661
• Positive charged surface: 420.695
• Negative charged surface: 262.966
• Volume: 367.125
• Hydrophobic surface: 407.19
• Hydrophilic surface: 276.471

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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