MMsINC Database Search


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MMsINC code: MMs00618350

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7437 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.80707	SlogP: 4.67914	Reactive groups: 0

Topological Properties
Globularity: 0.0281342	Sterimol/B1: 3.20068	Sterimol/B2: 3.30133	Sterimol/B3: 3.45452
Sterimol/B4: 5.0584	Sterimol/L: 17.3893

Surface and Volume Properties
Accessible surface: 547.826	Positive charged surface: 333.158	Negative charged surface: 214.668	Volume: 288.375
Hydrophobic surface: 469.903	Hydrophilic surface: 77.923

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.