MMsINC Database Search


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MMsINC code: MMs03650199

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

Oc1ccccc1NC1CCCCC1

InChI:

InChI=1/C12H17NO/c14-12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h4-5,8-10,13-14H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9234 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.29053	SlogP: 3.1368	Reactive groups: 0

Topological Properties
Globularity: 0.08907	Sterimol/B1: 2.50502	Sterimol/B2: 2.71851	Sterimol/B3: 3.87952
Sterimol/B4: 5.87415	Sterimol/L: 12.5951

Surface and Volume Properties
Accessible surface: 418.553	Positive charged surface: 291.021	Negative charged surface: 127.531	Volume: 204.625
Hydrophobic surface: 360.601	Hydrophilic surface: 57.952

Pharmacophoric Properties
Hydrogen bond donors: 2	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.