MMsINC Database Search


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MMsINC code: MMs03086497

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(NC1CC(c2c(C1)cccc2)c1ccccc1)CC

InChI:

InChI=1/C19H21NO/c1-2-19(21)20-16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3,(H,20,21)/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8524 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -3.82971	SlogP: 3.65947	Reactive groups: 0

Topological Properties
Globularity: 0.0854402	Sterimol/B1: 3.32124	Sterimol/B2: 3.77652	Sterimol/B3: 4.33988
Sterimol/B4: 7.07831	Sterimol/L: 15.6492

Surface and Volume Properties
Accessible surface: 542.785	Positive charged surface: 349.267	Negative charged surface: 193.518	Volume: 294.75
Hydrophobic surface: 480.114	Hydrophilic surface: 62.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.