MMsINC Database Search


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MMsINC code: MMs02384247

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c2cc(N)c(cc2cc2c1cc(N(C)C)cc2)C

InChI:

InChI=1/C16H17N3/c1-10-6-12-7-11-4-5-13(19(2)3)8-15(11)18-16(12)9-14(10)17/h4-9H,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3974 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.62886	SlogP: 3.34462	Reactive groups: 0

Topological Properties
Globularity: 0.00835227	Sterimol/B1: 2.51147	Sterimol/B2: 2.51521	Sterimol/B3: 3.76267
Sterimol/B4: 5.01879	Sterimol/L: 15.5763

Surface and Volume Properties
Accessible surface: 487.321	Positive charged surface: 339.042	Negative charged surface: 137.932	Volume: 258.875
Hydrophobic surface: 408.747	Hydrophilic surface: 78.574

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.