MMsINC Database Search


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MMsINC code: MMs02169069

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

Oc1ccccc1/C(=N\CCCCCC)/C

InChI:

InChI=1/C14H21NO/c1-3-4-5-8-11-15-12(2)13-9-6-7-10-14(13)16/h6-7,9-10,16H,3-5,8,11H2,1-2H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8909 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.50461	SlogP: 3.7815	Reactive groups: 0

Topological Properties
Globularity: 0.0763624	Sterimol/B1: 2.98047	Sterimol/B2: 3.65505	Sterimol/B3: 4.96467
Sterimol/B4: 5.13007	Sterimol/L: 14.4349

Surface and Volume Properties
Accessible surface: 496.623	Positive charged surface: 345.095	Negative charged surface: 151.528	Volume: 247
Hydrophobic surface: 422.2	Hydrophilic surface: 74.423

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

MMs02169070
MAYBRIDGE-ZINC04337348