MMsINC Database Search


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MMsINC code: MMs02132229

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

o1c2c(nc1-c1ccc(cc1)C(C)(C)C)cc(cc2)C

InChI:

InChI=1/C18H19NO/c1-12-5-10-16-15(11-12)19-17(20-16)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7912 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -7.19405	SlogP: 5.10072	Reactive groups: 0

Topological Properties
Globularity: 0.0267833	Sterimol/B1: 2.67048	Sterimol/B2: 3.62131	Sterimol/B3: 3.6273
Sterimol/B4: 5.27939	Sterimol/L: 16.9056

Surface and Volume Properties
Accessible surface: 530.83	Positive charged surface: 323.823	Negative charged surface: 207.007	Volume: 279.75
Hydrophobic surface: 442.348	Hydrophilic surface: 88.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.