MMsINC Database Search


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MMsINC code: MMs00968571

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C20H22N2O2/c1-14-8-15(2)10-18(9-14)21-19(23)13-22-12-17(11-20(22)24)16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6081 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.33608	SlogP: 3.25804	Reactive groups: 0

Topological Properties
Globularity: 0.0778903	Sterimol/B1: 2.66115	Sterimol/B2: 2.74312	Sterimol/B3: 6.16856
Sterimol/B4: 6.37848	Sterimol/L: 18.4447

Surface and Volume Properties
Accessible surface: 609.553	Positive charged surface: 385.074	Negative charged surface: 224.479	Volume: 327.25
Hydrophobic surface: 527.402	Hydrophilic surface: 82.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.