MMsINC Database Search


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MMsINC code: MMs00106740

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n1c2c(cccc2)c(Nc2cc(ccc2)C)cc1C

InChI:

InChI=1/C17H16N2/c1-12-6-5-7-14(10-12)19-17-11-13(2)18-16-9-4-3-8-15(16)17/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.682 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -4.38105	SlogP: 4.59524	Reactive groups: 0

Topological Properties
Globularity: 0.0512731	Sterimol/B1: 2.47763	Sterimol/B2: 3.77076	Sterimol/B3: 4.19522
Sterimol/B4: 6.71062	Sterimol/L: 14.7114

Surface and Volume Properties
Accessible surface: 493.458	Positive charged surface: 291.694	Negative charged surface: 196.653	Volume: 258
Hydrophobic surface: 466.664	Hydrophilic surface: 26.794

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.