MMsINC Database Search


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MMsINC code: MMs03143634

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n1ccn(C(c2ccccc2)c2ccccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5562 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -3.4112	SlogP: 3.92472	Reactive groups: 0

Topological Properties
Globularity: 0.346445	Sterimol/B1: 2.08179	Sterimol/B2: 2.56134	Sterimol/B3: 6.06112
Sterimol/B4: 8.85717	Sterimol/L: 11.9993

Surface and Volume Properties
Accessible surface: 479.475	Positive charged surface: 286.478	Negative charged surface: 192.997	Volume: 261.625
Hydrophobic surface: 455.089	Hydrophilic surface: 24.386

Pharmacophoric Properties
Hydrogen bond donors: 0	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.