MMsINC Database Search


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MMsINC code: MMs02665707

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NC(C)c1ccc(cc1)CC)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H23NO/c1-5-16-7-10-17(11-8-16)15(4)20-19(21)18-9-6-13(2)14(3)12-18/h6-12,15H,5H2,1-4H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9849 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.5631	SlogP: 4.45231	Reactive groups: 0

Topological Properties
Globularity: 0.0522467	Sterimol/B1: 2.12744	Sterimol/B2: 2.51383	Sterimol/B3: 4.63657
Sterimol/B4: 7.36713	Sterimol/L: 16.6649

Surface and Volume Properties
Accessible surface: 575.738	Positive charged surface: 349.731	Negative charged surface: 226.007	Volume: 307.375
Hydrophobic surface: 499.046	Hydrophilic surface: 76.692

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.