MMsINC Database Search


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MMsINC code: MMs02364103

Type: Neutral
Formula: C₁₉H₁₈N₂

SMILES:

n1cc2c(cc1)c(c1n(c3c(c1c2C)cccc3)CC)C

InChI:

InChI=1/C19H18N2/c1-4-21-17-8-6-5-7-15(17)18-12(2)16-11-20-10-9-14(16)13(3)19(18)21/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2405 kcal/mol

Physical Properties
Molecular Weight: 274.367 g/mol	logS: -4.99681	SlogP: 5.24584	Reactive groups: 0

Topological Properties
Globularity: 0.0415983	Sterimol/B1: 2.04867	Sterimol/B2: 2.54427	Sterimol/B3: 3.83624
Sterimol/B4: 8.21234	Sterimol/L: 14.1077

Surface and Volume Properties
Accessible surface: 484.821	Positive charged surface: 296.429	Negative charged surface: 166.871	Volume: 283.625
Hydrophobic surface: 448.014	Hydrophilic surface: 36.807

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.