MMsINC Database Search


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MMsINC code: MMs03048037

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O(CC)c1ccc(cc1)C1Nc2c(C1)cccc2C(C)C

InChI:

InChI=1/C19H23NO/c1-4-21-16-10-8-14(9-11-16)18-12-15-6-5-7-17(13(2)3)19(15)20-18/h5-11,13,18,20H,4,12H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.813 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -4.70161	SlogP: 5.01347	Reactive groups: 0

Topological Properties
Globularity: 0.0784041	Sterimol/B1: 2.97478	Sterimol/B2: 3.80552	Sterimol/B3: 4.32726
Sterimol/B4: 5.96388	Sterimol/L: 16.3085

Surface and Volume Properties
Accessible surface: 573.076	Positive charged surface: 381.244	Negative charged surface: 191.831	Volume: 302.75
Hydrophobic surface: 492.376	Hydrophilic surface: 80.7

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.