MMsINC Database Search


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MMsINC code: MMs02893366

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

N(C)(C)c1ccc(cc1)\C=C\c1ccc(N)cc1

InChI:

InChI=1/C16H18N2/c1-18(2)16-11-7-14(8-12-16)4-3-13-5-9-15(17)10-6-13/h3-12H,17H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1662 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -3.90735	SlogP: 3.5052	Reactive groups: 0

Topological Properties
Globularity: 0.00439106	Sterimol/B1: 2.37552	Sterimol/B2: 2.51553	Sterimol/B3: 2.94023
Sterimol/B4: 4.95731	Sterimol/L: 17.3569

Surface and Volume Properties
Accessible surface: 505.336	Positive charged surface: 334.905	Negative charged surface: 170.431	Volume: 260.125
Hydrophobic surface: 445.333	Hydrophilic surface: 60.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.