MMsINC Database Search


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MMsINC code: MMs01382295

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(CC)(C)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C18H21NO/c1-4-18(2,3)19-17(20)16-13-9-8-12-15(16)14-10-6-5-7-11-14/h5-13H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6787 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.14079	SlogP: 4.272	Reactive groups: 0

Topological Properties
Globularity: 0.101666	Sterimol/B1: 3.57378	Sterimol/B2: 3.65166	Sterimol/B3: 5.53313
Sterimol/B4: 6.47192	Sterimol/L: 13.3051

Surface and Volume Properties
Accessible surface: 514.743	Positive charged surface: 320.532	Negative charged surface: 191.672	Volume: 287.625
Hydrophobic surface: 453.126	Hydrophilic surface: 61.617

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.