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MMsINC code: MMs02109697

Type: Ionized
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O(C)c1ccc(cc1)C=1NC(=O)c2cc(N3CC[NH+](CC3)C)ccc2N=1

InChI:

InChI=1/C20H22N4O2/c1-23-9-11-24(12-10-23)15-5-8-18-17(13-15)20(25)22-19(21-18)14-3-6-16(26-2)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,21,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.61 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -3.95948	SlogP: 0.8516	Reactive groups: 0

Topological Properties
Globularity: 0.0217016	Sterimol/B1: 2.74592	Sterimol/B2: 3.64958	Sterimol/B3: 4.19513
Sterimol/B4: 5.23755	Sterimol/L: 21.5313

Surface and Volume Properties
Accessible surface: 626.388	Positive charged surface: 480.673	Negative charged surface: 145.715	Volume: 346.25
Hydrophobic surface: 484.09	Hydrophilic surface: 142.298

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:

MMs02109696
KEYORGANICS-ZINC01407042