MMsINC Database Search


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MMsINC code: MMs03217678

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

Nc1ccccc1\C=C\C1(N)CC=CC=C1

InChI:

InChI=1/C14H16N2/c15-13-7-3-2-6-12(13)8-11-14(16)9-4-1-5-10-14/h1-9,11H,10,15-16H2/b11-8+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8497 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.3189	SlogP: 2.4956	Reactive groups: 0

Topological Properties
Globularity: 0.0799368	Sterimol/B1: 2.54599	Sterimol/B2: 3.43522	Sterimol/B3: 3.7577
Sterimol/B4: 6.04787	Sterimol/L: 14.2764

Surface and Volume Properties
Accessible surface: 443.634	Positive charged surface: 276.043	Negative charged surface: 167.591	Volume: 227.375
Hydrophobic surface: 328.125	Hydrophilic surface: 115.509

Pharmacophoric Properties
Hydrogen bond donors: 2	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.