MMsINC Database Search


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MMsINC code: MMs01701343

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)-c1ccccc1)c1cc(N(C)C)ccc1

InChI:

InChI=1/C21H20N2O/c1-23(2)20-10-6-9-18(15-20)21(24)22-19-13-11-17(12-14-19)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.542 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.70866	SlogP: 4.6719	Reactive groups: 0

Topological Properties
Globularity: 0.0122708	Sterimol/B1: 2.72138	Sterimol/B2: 2.93633	Sterimol/B3: 3.80925
Sterimol/B4: 5.36314	Sterimol/L: 19.8546

Surface and Volume Properties
Accessible surface: 596.932	Positive charged surface: 361.659	Negative charged surface: 224.48	Volume: 328.125
Hydrophobic surface: 558.923	Hydrophilic surface: 38.009

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