MMsINC Database Search


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MMsINC code: MMs02688586

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCCC(C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C14H21NO/c1-10(2)7-8-15-14(16)13-6-5-11(3)12(4)9-13/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7589 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -4.03827	SlogP: 3.07934	Reactive groups: 0

Topological Properties
Globularity: 0.0256431	Sterimol/B1: 2.8093	Sterimol/B2: 2.92495	Sterimol/B3: 3.09582
Sterimol/B4: 5.30891	Sterimol/L: 15.8205

Surface and Volume Properties
Accessible surface: 494.813	Positive charged surface: 322.905	Negative charged surface: 171.909	Volume: 244.875
Hydrophobic surface: 411.195	Hydrophilic surface: 83.618

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.