MMsINC Database Search


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MMsINC code: MMs02691252

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NC(CCc1ccccc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H23NO/c1-14-9-12-18(13-15(14)2)19(21)20-16(3)10-11-17-7-5-4-6-8-17/h4-9,12-13,16H,10-11H2,1-3H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8695 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -4.8372	SlogP: 4.05451	Reactive groups: 0

Topological Properties
Globularity: 0.057657	Sterimol/B1: 2.77416	Sterimol/B2: 3.47764	Sterimol/B3: 3.89477
Sterimol/B4: 7.35518	Sterimol/L: 16.63

Surface and Volume Properties
Accessible surface: 576.104	Positive charged surface: 344.502	Negative charged surface: 231.602	Volume: 305.125
Hydrophobic surface: 524.178	Hydrophilic surface: 51.926

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.