MMsINC Database Search


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MMsINC code: MMs03218291

Type: Neutral
Formula: C₂₁H₁₆N₂

SMILES:

n1c2c(cccc2)c(c2c1cccc2)\C=C\c1ccc(N)cc1

InChI:

InChI=1/C21H16N2/c22-16-12-9-15(10-13-16)11-14-17-18-5-1-3-7-20(18)23-21-8-4-2-6-19(17)21/h1-14H,22H2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.162 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -6.41516	SlogP: 5.1406	Reactive groups: 0

Topological Properties
Globularity: 0.0342177	Sterimol/B1: 2.50324	Sterimol/B2: 3.04874	Sterimol/B3: 3.18225
Sterimol/B4: 9.75567	Sterimol/L: 15.5086

Surface and Volume Properties
Accessible surface: 554.277	Positive charged surface: 305.365	Negative charged surface: 238.697	Volume: 302.375
Hydrophobic surface: 469.046	Hydrophilic surface: 85.231

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.