MMsINC Database Search


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MMsINC code: MMs03397551

Type: Neutral
Formula: C₁₉H₁₆N₂

SMILES:

[nH]1c2cc(ccc2nc1Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C19H16N2/c1-13-9-10-17-18(11-13)21-19(20-17)12-15-7-4-6-14-5-2-3-8-16(14)15/h2-11H,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6891 kcal/mol

Physical Properties
Molecular Weight: 272.351 g/mol	logS: -5.79113	SlogP: 4.61529	Reactive groups: 0

Topological Properties
Globularity: 0.100252	Sterimol/B1: 3.07797	Sterimol/B2: 4.4969	Sterimol/B3: 4.60063
Sterimol/B4: 4.89229	Sterimol/L: 14.6427

Surface and Volume Properties
Accessible surface: 518.085	Positive charged surface: 306.363	Negative charged surface: 203.925	Volume: 279.375
Hydrophobic surface: 484.956	Hydrophilic surface: 33.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.