MMsINC Database Search


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MMsINC code: MMs02888683

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

N=1C(Cc2c(cccc2)C=1Nc1ccccc1)(C)C

InChI:

InChI=1/C17H18N2/c1-17(2)12-13-8-6-7-11-15(13)16(19-17)18-14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5162 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.28793	SlogP: 3.87997	Reactive groups: 0

Topological Properties
Globularity: 0.0979978	Sterimol/B1: 2.04002	Sterimol/B2: 3.23813	Sterimol/B3: 4.76714
Sterimol/B4: 7.1947	Sterimol/L: 14.0319

Surface and Volume Properties
Accessible surface: 494.141	Positive charged surface: 297.653	Negative charged surface: 196.487	Volume: 264.125
Hydrophobic surface: 442.799	Hydrophilic surface: 51.342

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.