MMsINC Database Search


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MMsINC code: MMs02101843

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C1N(c2c(cccc2C)C(=C1)C)C(C)C

InChI:

InChI=1/C14H17NO/c1-9(2)15-13(16)8-11(4)12-7-5-6-10(3)14(12)15/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=316.17 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -3.25449	SlogP: 3.15332	Reactive groups: 0

Topological Properties
Globularity: 0.0784352	Sterimol/B1: 2.49667	Sterimol/B2: 3.33534	Sterimol/B3: 3.68153
Sterimol/B4: 6.61491	Sterimol/L: 10.8035

Surface and Volume Properties
Accessible surface: 413.515	Positive charged surface: 256.753	Negative charged surface: 156.762	Volume: 221.25
Hydrophobic surface: 355.419	Hydrophilic surface: 58.096

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.