MMsINC Database Search


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MMsINC code: MMs02351783

Type: Neutral
Formula: C₁₉H₁₆N₂

SMILES:

n1cc2c(cc1)c(c1n(c3c(c1c2)cccc3)CC=C)C

InChI:

InChI=1/C19H16N2/c1-3-10-21-18-7-5-4-6-16(18)17-11-14-12-20-9-8-15(14)13(2)19(17)21/h3-9,11-12H,1,10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9638 kcal/mol

Physical Properties
Molecular Weight: 272.351 g/mol	logS: -4.69191	SlogP: 5.10352	Reactive groups: 0

Topological Properties
Globularity: 0.0470729	Sterimol/B1: 2.27848	Sterimol/B2: 3.15261	Sterimol/B3: 3.93707
Sterimol/B4: 7.62833	Sterimol/L: 14.0092

Surface and Volume Properties
Accessible surface: 491.395	Positive charged surface: 280.901	Negative charged surface: 188.825	Volume: 280.375
Hydrophobic surface: 423.938	Hydrophilic surface: 67.457

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.