MMsINC Database Search


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MMsINC code: MMs03406042

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

Oc1ccc(\N=C\c2ccc(cc2)CCCC)cc1

InChI:

InChI=1/C17H19NO/c1-2-3-4-14-5-7-15(8-6-14)13-18-16-9-11-17(19)12-10-16/h5-13,19H,2-4H2,1H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8069 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.96725	SlogP: 4.48537	Reactive groups: 0

Topological Properties
Globularity: 0.0403164	Sterimol/B1: 2.40121	Sterimol/B2: 3.21127	Sterimol/B3: 4.23405
Sterimol/B4: 4.87708	Sterimol/L: 19.0817

Surface and Volume Properties
Accessible surface: 543.496	Positive charged surface: 353.604	Negative charged surface: 189.892	Volume: 273.25
Hydrophobic surface: 451.791	Hydrophilic surface: 91.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.