MMsINC Database Search


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MMsINC code: MMs03024695

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(C)C1CCCNC1C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-22-17-13-8-14-20-18(17)19(21,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17-18,20-21H,8,13-14H2,1H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.545 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.38576	SlogP: 3.001	Reactive groups: 0

Topological Properties
Globularity: 0.248006	Sterimol/B1: 3.21184	Sterimol/B2: 4.70498	Sterimol/B3: 4.9953
Sterimol/B4: 7.24308	Sterimol/L: 12.5854

Surface and Volume Properties
Accessible surface: 516.888	Positive charged surface: 366.17	Negative charged surface: 150.718	Volume: 304.5
Hydrophobic surface: 485.944	Hydrophilic surface: 30.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.