MMsINC Database Search


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MMsINC code: MMs01179076

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1cccnc1)CCc1ccccc1

InChI:

InChI=1/C23H22N2O3/c26-23(20-8-9-21-22(15-20)28-14-13-27-21)25(17-19-7-4-11-24-16-19)12-10-18-5-2-1-3-6-18/h1-9,11,15-16H,10,12-14,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.265 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.01375	SlogP: 4.00427	Reactive groups: 0

Topological Properties
Globularity: 0.0937151	Sterimol/B1: 2.42082	Sterimol/B2: 3.03035	Sterimol/B3: 4.61144
Sterimol/B4: 12.0596	Sterimol/L: 14.9432

Surface and Volume Properties
Accessible surface: 611.643	Positive charged surface: 414.182	Negative charged surface: 197.461	Volume: 365.875
Hydrophobic surface: 546.655	Hydrophilic surface: 64.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.