MMsINC Database Search


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MMsINC code: MMs02663283

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(CC(C)C)C)c1ccccc1C

InChI:

InChI=1/C14H21NO/c1-10(2)9-12(4)15-14(16)13-8-6-5-7-11(13)3/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)=49.0951 kcal/mol

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

Topological Properties
Globularity: 0.165162	Sterimol/B1: 2.48455	Sterimol/B2: 3.03243	Sterimol/B3: 5.33549
Sterimol/B4: 6.23475	Sterimol/L: 13.0872

Surface and Volume Properties
Accessible surface: 475.609	Positive charged surface: 306.322	Negative charged surface: 169.287	Volume: 246.25
Hydrophobic surface: 395.642	Hydrophilic surface: 79.967

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.