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MMsINC code: MMs00405815

Type: Ionized
Formula: C₁₉H₂₇N₄O₂+

SMILES:

O1CC[NH+](CC1)Cc1[nH]c2c(n1)cc(NC(=O)C1CCCCC1)cc2

InChI:

InChI=1/C19H26N4O2/c24-19(14-4-2-1-3-5-14)20-15-6-7-16-17(12-15)22-18(21-16)13-23-8-10-25-11-9-23/h6-7,12,14H,1-5,8-11,13H2,(H,20,24)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7502 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.83155	SlogP: 1.7632	Reactive groups: 0

Topological Properties
Globularity: 0.0392145	Sterimol/B1: 3.20871	Sterimol/B2: 3.55163	Sterimol/B3: 4.06761
Sterimol/B4: 6.78559	Sterimol/L: 18.4466

Surface and Volume Properties
Accessible surface: 637.629	Positive charged surface: 502.689	Negative charged surface: 134.94	Volume: 341.5
Hydrophobic surface: 534.315	Hydrophilic surface: 103.314

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00405814
ASINEX-ZINC04937124