MMsINC Database Search


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MMsINC code: MMs00072304

Type: Ionized
Formula: C₁₉H₂₂N₅O+

SMILES:

OCC[NH+]1CCN(CC1)C=1n2c(nc3c2cccc3)C(C#N)=C(C=1)C

InChI:

InChI=1/C19H21N5O/c1-14-12-18(23-8-6-22(7-9-23)10-11-25)24-17-5-3-2-4-16(17)21-19(24)15(14)13-20/h2-5,12,25H,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.435 kcal/mol

Physical Properties
Molecular Weight: 336.419 g/mol	logS: -3.22101	SlogP: 0.338184	Reactive groups: 0

Topological Properties
Globularity: 0.0743855	Sterimol/B1: 1.98562	Sterimol/B2: 3.42644	Sterimol/B3: 3.83202
Sterimol/B4: 10.6004	Sterimol/L: 15.6424

Surface and Volume Properties
Accessible surface: 584.786	Positive charged surface: 410.748	Negative charged surface: 174.038	Volume: 334.25
Hydrophobic surface: 421.737	Hydrophilic surface: 163.049

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:

MMs00072303
ASINEX-ZINC00085671