MMsINC Database Search


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MMsINC code: MMs02329856

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(CCCCCC)c1cccnc1

InChI:

InChI=1/C12H17NO/c1-2-3-4-5-8-12(14)11-7-6-9-13-10-11/h6-7,9-10H,2-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2583 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.70166	SlogP: 3.2347	Reactive groups: 0

Topological Properties
Globularity: 0.019843	Sterimol/B1: 2.37557	Sterimol/B2: 2.37683	Sterimol/B3: 3.48499
Sterimol/B4: 3.67468	Sterimol/L: 16.165

Surface and Volume Properties
Accessible surface: 447.469	Positive charged surface: 334.174	Negative charged surface: 113.294	Volume: 212.5
Hydrophobic surface: 377.147	Hydrophilic surface: 70.322

Pharmacophoric Properties
Hydrogen bond donors: 0	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.