MMsINC Database Search


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MMsINC code: MMs01380304

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NC(C)c1ccc(cc1)CC(C)C)c1ccccc1

InChI:

InChI=1/C19H23NO/c1-14(2)13-16-9-11-17(12-10-16)15(3)20-19(21)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3865 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.6457	SlogP: 4.47157	Reactive groups: 0

Topological Properties
Globularity: 0.0550304	Sterimol/B1: 2.33082	Sterimol/B2: 4.04393	Sterimol/B3: 4.89593
Sterimol/B4: 5.43151	Sterimol/L: 17.9182

Surface and Volume Properties
Accessible surface: 566.729	Positive charged surface: 345.034	Negative charged surface: 221.695	Volume: 307.875
Hydrophobic surface: 474.941	Hydrophilic surface: 91.788

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.