MMsINC Database Search


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MMsINC code: MMs00104584

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n12cc(cc1-c1n(CC2)ccc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H16N2/c1-13-4-6-14(7-5-13)15-11-17-16-3-2-8-18(16)9-10-19(17)12-15/h2-8,11-12H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6096 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -3.47246	SlogP: 4.47842	Reactive groups: 0

Topological Properties
Globularity: 0.0116919	Sterimol/B1: 2.90052	Sterimol/B2: 2.9118	Sterimol/B3: 4.14712
Sterimol/B4: 4.77983	Sterimol/L: 15.9197

Surface and Volume Properties
Accessible surface: 493.172	Positive charged surface: 287.227	Negative charged surface: 205.945	Volume: 258.25
Hydrophobic surface: 456.434	Hydrophilic surface: 36.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.