MMsINC Database Search


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MMsINC code: MMs02254547

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

N(C)(C)c1ccc(cc1)\C(=C\C)\c1ccccc1

InChI:

InChI=1/C17H19N/c1-4-17(14-8-6-5-7-9-14)15-10-12-16(13-11-15)18(2)3/h4-13H,1-3H3/b17-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5585 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -4.51687	SlogP: 4.02149	Reactive groups: 0

Topological Properties
Globularity: 0.118466	Sterimol/B1: 2.52938	Sterimol/B2: 2.78928	Sterimol/B3: 4.71822
Sterimol/B4: 6.82941	Sterimol/L: 13.9424

Surface and Volume Properties
Accessible surface: 503.633	Positive charged surface: 348.101	Negative charged surface: 155.532	Volume: 267.875
Hydrophobic surface: 491.08	Hydrophilic surface: 12.553

Pharmacophoric Properties
Hydrogen bond donors: 0	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.