MMsINC Database Search


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MMsINC code: MMs01742610

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C1N(c2c(cccc2)C(C)=C1CC)CC=C

InChI:

InChI=1/C15H17NO/c1-4-10-16-14-9-7-6-8-13(14)11(3)12(5-2)15(16)17/h4,6-9H,1,5,10H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8518 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.468	SlogP: 3.4027	Reactive groups: 0

Topological Properties
Globularity: 0.105581	Sterimol/B1: 2.12855	Sterimol/B2: 3.02285	Sterimol/B3: 4.11415
Sterimol/B4: 8.11013	Sterimol/L: 11.0898

Surface and Volume Properties
Accessible surface: 452.861	Positive charged surface: 275.178	Negative charged surface: 177.683	Volume: 241.75
Hydrophobic surface: 353.755	Hydrophilic surface: 99.106

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