MMsINC Database Search


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MMsINC code: MMs03159359

Type: Neutral
Formula: C₁₅H₁₆N₂

SMILES:

N(/Nc1ccccc1)=C\C(C)c1ccccc1

InChI:

InChI=1/C15H16N2/c1-13(14-8-4-2-5-9-14)12-16-17-15-10-6-3-7-11-15/h2-13,17H,1H3/b16-12+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8038 kcal/mol

Physical Properties
Molecular Weight: 224.307 g/mol	logS: -3.27015	SlogP: 3.888	Reactive groups: 0

Topological Properties
Globularity: 0.119569	Sterimol/B1: 2.14868	Sterimol/B2: 2.19563	Sterimol/B3: 5.5296
Sterimol/B4: 6.26063	Sterimol/L: 15.0143

Surface and Volume Properties
Accessible surface: 496.479	Positive charged surface: 292.439	Negative charged surface: 204.04	Volume: 243.5
Hydrophobic surface: 444.722	Hydrophilic surface: 51.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.