MMsINC Database Search


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MMsINC code: MMs00110796

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C)c1cc(ccc1C)C

InChI:

InChI=1/C20H22N2O2/c1-13-5-8-17(9-6-13)21-20(24)16-11-19(23)22(12-16)18-10-14(2)4-7-15(18)3/h4-10,16H,11-12H2,1-3H3,(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7762 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.37296	SlogP: 3.60346	Reactive groups: 0

Topological Properties
Globularity: 0.054916	Sterimol/B1: 3.19148	Sterimol/B2: 3.76741	Sterimol/B3: 4.44365
Sterimol/B4: 5.8635	Sterimol/L: 18.441

Surface and Volume Properties
Accessible surface: 610.368	Positive charged surface: 372.855	Negative charged surface: 237.513	Volume: 328.375
Hydrophobic surface: 539.242	Hydrophilic surface: 71.126

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.