MMsINC Database Search


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MMsINC code: MMs01951851

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)CCc1ccccc1

InChI:

InChI=1/C19H17N3O/c1-13-7-8-15-16(11-13)21-18-17(15)20-12-22(19(18)23)10-9-14-5-3-2-4-6-14/h2-8,11-12,21H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6829 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.72785	SlogP: 3.83459	Reactive groups: 0

Topological Properties
Globularity: 0.0132829	Sterimol/B1: 2.35138	Sterimol/B2: 3.1448	Sterimol/B3: 3.31448
Sterimol/B4: 4.76069	Sterimol/L: 19.0884

Surface and Volume Properties
Accessible surface: 565.266	Positive charged surface: 331.457	Negative charged surface: 229.047	Volume: 299.625
Hydrophobic surface: 468.616	Hydrophilic surface: 96.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.