MMsINC Database Search


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MMsINC code: MMs02684214

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C(CCC)c1n(c2c(cccc2)c1C)C

InChI:

InChI=1/C14H17NO/c1-4-7-13(16)14-10(2)11-8-5-6-9-12(11)15(14)3/h5-6,8-9H,4,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8029 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -2.91144	SlogP: 3.82872	Reactive groups: 0

Topological Properties
Globularity: 0.0610882	Sterimol/B1: 2.14037	Sterimol/B2: 4.45461	Sterimol/B3: 4.53167
Sterimol/B4: 4.78734	Sterimol/L: 14.2446

Surface and Volume Properties
Accessible surface: 457.611	Positive charged surface: 288.622	Negative charged surface: 163.027	Volume: 231.75
Hydrophobic surface: 404.844	Hydrophilic surface: 52.767

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.