MMsINC Database Search


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MMsINC code: MMs00612976

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C1N(C(Nc2c1cccc2)c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C22H20N2O/c1-2-16-12-14-17(15-13-16)21-23-20-11-7-6-10-19(20)22(25)24(21)18-8-4-3-5-9-18/h3-15,21,23H,2H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.581 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.83195	SlogP: 5.11557	Reactive groups: 0

Topological Properties
Globularity: 0.220358	Sterimol/B1: 3.08424	Sterimol/B2: 3.16782	Sterimol/B3: 4.8699
Sterimol/B4: 9.00188	Sterimol/L: 13.9919

Surface and Volume Properties
Accessible surface: 579.233	Positive charged surface: 341.25	Negative charged surface: 237.983	Volume: 333.75
Hydrophobic surface: 510.113	Hydrophilic surface: 69.12

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

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Ions/Tautomers related molecules: no related molecules available.