MMsINC Database Search


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MMsINC code: MMs02324476

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

Oc1c(cc(cc1\N=C\c1ccccc1)C)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5936 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.6125	SlogP: 4.40369	Reactive groups: 0

Topological Properties
Globularity: 0.0628583	Sterimol/B1: 2.32638	Sterimol/B2: 2.67866	Sterimol/B3: 3.9732
Sterimol/B4: 8.06854	Sterimol/L: 16.1438

Surface and Volume Properties
Accessible surface: 540.509	Positive charged surface: 346.794	Negative charged surface: 193.714	Volume: 273.125
Hydrophobic surface: 467.865	Hydrophilic surface: 72.644

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.