MMsINC Database Search


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MMsINC code: MMs01630506

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1n(-c2ccccc2)c(Nc2cc(ccc2)C)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.593 kcal/mol

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

Topological Properties
Globularity: 0.0654261	Sterimol/B1: 2.48305	Sterimol/B2: 3.00124	Sterimol/B3: 4.13101
Sterimol/B4: 8.26047	Sterimol/L: 14.4071

Surface and Volume Properties
Accessible surface: 527.047	Positive charged surface: 296.913	Negative charged surface: 230.133	Volume: 272.875
Hydrophobic surface: 508.566	Hydrophilic surface: 18.481

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.