MMsINC Database Search


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MMsINC code: MMs00510425

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O=C1N(C(Nc2c1cccc2)c1ccc(cc1)C(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H20N2O3/c1-15-7-13-18(14-8-15)25-21(16-9-11-17(12-10-16)23(27)28-2)24-20-6-4-3-5-19(20)22(25)26/h3-14,21,24H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.057 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.69846	SlogP: 4.64822	Reactive groups: 0

Topological Properties
Globularity: 0.162128	Sterimol/B1: 3.84412	Sterimol/B2: 4.00731	Sterimol/B3: 4.23818
Sterimol/B4: 9.79264	Sterimol/L: 15.3621

Surface and Volume Properties
Accessible surface: 631.878	Positive charged surface: 390.804	Negative charged surface: 241.074	Volume: 359.75
Hydrophobic surface: 544.875	Hydrophilic surface: 87.003

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.