MMsINC Database Search


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MMsINC code: MMs00716347

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCCC(C)C)CCc1ccccc1

InChI:

InChI=1/C14H21NO/c1-12(2)10-11-15-14(16)9-8-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.615 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.03382	SlogP: 2.78147	Reactive groups: 0

Topological Properties
Globularity: 0.0453431	Sterimol/B1: 2.49539	Sterimol/B2: 2.68618	Sterimol/B3: 4.12158
Sterimol/B4: 4.45588	Sterimol/L: 17.192

Surface and Volume Properties
Accessible surface: 504.511	Positive charged surface: 341.701	Negative charged surface: 162.81	Volume: 246.375
Hydrophobic surface: 416.273	Hydrophilic surface: 88.238

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.