MMsINC Database Search


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MMsINC code: MMs00590063

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N2O/c1-23(2)20-14-12-19(13-15-20)22-21(24)18-10-8-17(9-11-18)16-6-4-3-5-7-16/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)=120.259 kcal/mol

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

Topological Properties
Globularity: 0.00969291	Sterimol/B1: 2.2532	Sterimol/B2: 2.80563	Sterimol/B3: 3.15155
Sterimol/B4: 4.95104	Sterimol/L: 20.6086

Surface and Volume Properties
Accessible surface: 588.801	Positive charged surface: 358.964	Negative charged surface: 219.615	Volume: 325.5
Hydrophobic surface: 551.796	Hydrophilic surface: 37.005

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.