MMsINC Database Search


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MMsINC code: MMs02663480

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(CC(C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C14H21NO/c1-10(2)9-12(4)15-14(16)13-7-5-11(3)6-8-13/h5-8,10,12H,9H2,1-4H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7895 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.89156	SlogP: 3.15942	Reactive groups: 0

Topological Properties
Globularity: 0.104611	Sterimol/B1: 3.47125	Sterimol/B2: 3.54494	Sterimol/B3: 4.00942
Sterimol/B4: 5.637	Sterimol/L: 14.2638

Surface and Volume Properties
Accessible surface: 491.361	Positive charged surface: 313.418	Negative charged surface: 177.942	Volume: 245.75
Hydrophobic surface: 399.987	Hydrophilic surface: 91.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.