MMsINC Database Search


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MMsINC code: MMs03236349

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(Nc1ccccc1C)CCCCCC

InChI:

InChI=1/C14H21NO/c1-3-4-5-6-11-14(16)15-13-10-8-7-9-12(13)2/h7-10H,3-6,11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.232 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -4.01745	SlogP: 3.90392	Reactive groups: 0

Topological Properties
Globularity: 0.0201783	Sterimol/B1: 2.5427	Sterimol/B2: 3.11714	Sterimol/B3: 4.23482
Sterimol/B4: 4.55624	Sterimol/L: 17.0244

Surface and Volume Properties
Accessible surface: 504.858	Positive charged surface: 350.783	Negative charged surface: 154.075	Volume: 244.25
Hydrophobic surface: 449.222	Hydrophilic surface: 55.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.