MMsINC Database Search


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MMsINC code: MMs02510269

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

OCc1ncc2[nH]c3c(cc(NCc4ccccc4)cc3)c2c1

InChI:

InChI=1/C19H17N3O/c23-12-15-9-17-16-8-14(20-10-13-4-2-1-3-5-13)6-7-18(16)22-19(17)11-21-15/h1-9,11,20,22-23H,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5503 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -3.75162	SlogP: 4.3533	Reactive groups: 0

Topological Properties
Globularity: 0.0354966	Sterimol/B1: 3.61718	Sterimol/B2: 3.61818	Sterimol/B3: 4.03796
Sterimol/B4: 7.06102	Sterimol/L: 16.7325

Surface and Volume Properties
Accessible surface: 575.691	Positive charged surface: 365.901	Negative charged surface: 198.703	Volume: 303
Hydrophobic surface: 464.302	Hydrophilic surface: 111.389

Pharmacophoric Properties
Hydrogen bond donors: 3	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.