MMsINC Database Search


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MMsINC code: MMs01633141

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1n(-c2ccccc2)c(Nc2ccc(cc2)C)cc1C

InChI:

InChI=1/C17H17N3/c1-13-8-10-15(11-9-13)18-17-12-14(2)19-20(17)16-6-4-3-5-7-16/h3-12,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.702 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -4.25768	SlogP: 4.23274	Reactive groups: 0

Topological Properties
Globularity: 0.044865	Sterimol/B1: 2.87691	Sterimol/B2: 2.98965	Sterimol/B3: 4.02181
Sterimol/B4: 7.0408	Sterimol/L: 15.2559

Surface and Volume Properties
Accessible surface: 526.46	Positive charged surface: 294.898	Negative charged surface: 231.562	Volume: 275.375
Hydrophobic surface: 507.883	Hydrophilic surface: 18.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.