MMsINC Database Search


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MMsINC code: MMs02344795

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

Oc1ccccc1\C=N\c1ccc(cc1)CCCC

InChI:

InChI=1/C17H19NO/c1-2-3-6-14-9-11-16(12-10-14)18-13-15-7-4-5-8-17(15)19/h4-5,7-13,19H,2-3,6H2,1H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6742 kcal/mol

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

Topological Properties
Globularity: 0.0329739	Sterimol/B1: 2.4415	Sterimol/B2: 3.34682	Sterimol/B3: 4.26378
Sterimol/B4: 4.46185	Sterimol/L: 18.6862

Surface and Volume Properties
Accessible surface: 536.14	Positive charged surface: 350.378	Negative charged surface: 185.761	Volume: 274
Hydrophobic surface: 462.113	Hydrophilic surface: 74.027

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.