MMsINC Database Search


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MMsINC code: MMs01036941

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O1C(CN(CC1C)C(=O)Nc1ccccc1-c1ccccc1)C

InChI:

InChI=1/C19H22N2O2/c1-14-12-21(13-15(2)23-14)19(22)20-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3,(H,20,22)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3675 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.69448	SlogP: 3.9947	Reactive groups: 0

Topological Properties
Globularity: 0.115262	Sterimol/B1: 3.01629	Sterimol/B2: 3.63225	Sterimol/B3: 4.30872
Sterimol/B4: 8.47319	Sterimol/L: 13.1992

Surface and Volume Properties
Accessible surface: 562.503	Positive charged surface: 358.466	Negative charged surface: 199.45	Volume: 313.25
Hydrophobic surface: 486.193	Hydrophilic surface: 76.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.