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MMsINC code: MMs01930135

Type: Ionized
Formula: C₁₉H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCc1nc2cc(NC(=O)CC(C)C)ccc2n1C

InChI:

InChI=1/C19H28N4O2/c1-14(2)12-19(24)20-15-4-5-17-16(13-15)21-18(22(17)3)6-7-23-8-10-25-11-9-23/h4-5,13-14H,6-12H2,1-3H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2848 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -3.17208	SlogP: 1.37467	Reactive groups: 0

Topological Properties
Globularity: 0.0237852	Sterimol/B1: 2.66921	Sterimol/B2: 3.80302	Sterimol/B3: 4.04309
Sterimol/B4: 7.52006	Sterimol/L: 19.7939

Surface and Volume Properties
Accessible surface: 656.728	Positive charged surface: 520.114	Negative charged surface: 136.614	Volume: 359.5
Hydrophobic surface: 524.819	Hydrophilic surface: 131.909

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

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:

MMs01930134
IBS-ZINC05206719