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MMsINC code: MMs02520747

Type: Ionized
Formula: C₁₉H₂₅N₄O₂+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)Nc1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C19H24N4O2/c1-15-4-6-17(7-5-15)22-19(24)21-14-18(16-3-2-8-20-13-16)23-9-11-25-12-10-23/h2-8,13,18H,9-12,14H2,1H3,(H2,21,22,24)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1762 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -2.57685	SlogP: 1.26342	Reactive groups: 0

Topological Properties
Globularity: 0.0686028	Sterimol/B1: 3.82904	Sterimol/B2: 3.99055	Sterimol/B3: 4.72974
Sterimol/B4: 5.10853	Sterimol/L: 18.5413

Surface and Volume Properties
Accessible surface: 600.698	Positive charged surface: 449.339	Negative charged surface: 151.359	Volume: 343.75
Hydrophobic surface: 508.956	Hydrophilic surface: 91.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs02520746
NIH-ZINC00245524