ENAMINE-ZINC05903125

MMsINC code: MMs01645068

• Type: Neutral
• Formula: C₁₉H₃₀N₅O₃+
• SMILES: O=C1N(CC(=O)NCCCn2cc[nH+]c2)C(=O)NC12CC(CC(C2)C)(C)C
• InChI: InChI=1/C19H29N5O3/c1-14-9-18(2,3)12-19(10-14)16(26)24(17(27)22-19)11-15(25)21-5-4-7-23-8-6-20-13-23/h6,8,13-14H,4-5,7,9-12H2,1-3H3,(H,21,25)(H,22,27)/p+1/t14-,19-/m1/s1

Potential Energy
Epot(MMFF94)=24.355 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.481 g/mol
• logS: -3.69381
• SlogP: 1.2117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0565241
• Sterimol/B1: 2.46209
• Sterimol/B2: 2.87281
• Sterimol/B3: 4.54422
• Sterimol/B4: 6.73781
• Sterimol/L: 20.0413

Surface and Volume Properties

• Accessible surface: 676.115
• Positive charged surface: 543.656
• Negative charged surface: 132.459
• Volume: 371.5
• Hydrophobic surface: 396.316
• Hydrophilic surface: 279.799

Pharmacophoric Properties

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