MMsINC Database Search


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MMsINC code: MMs02687705

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C19H22N2O2/c1-23-18-10-6-5-9-17(18)20-11-13-21(14-12-20)19(22)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.133 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.40746	SlogP: 2.58647	Reactive groups: 0

Topological Properties
Globularity: 0.0494632	Sterimol/B1: 2.56671	Sterimol/B2: 3.25943	Sterimol/B3: 4.06931
Sterimol/B4: 7.33758	Sterimol/L: 17.4862

Surface and Volume Properties
Accessible surface: 586.495	Positive charged surface: 419.117	Negative charged surface: 167.378	Volume: 316.125
Hydrophobic surface: 545.562	Hydrophilic surface: 40.933

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

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.