MMsINC Database Search


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MMsINC code: MMs03313651

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(nc1)CC(N)C(OCc1ccccc1)=O

InChI:

InChI=1/C22H22N2O3/c23-21(22(25)27-16-18-9-5-2-6-10-18)13-19-11-12-20(14-24-19)26-15-17-7-3-1-4-8-17/h1-12,14,21H,13,15-16,23H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.411 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.0004	SlogP: 3.80657	Reactive groups: 0

Topological Properties
Globularity: 0.0460833	Sterimol/B1: 3.53606	Sterimol/B2: 3.95196	Sterimol/B3: 4.07383
Sterimol/B4: 6.15312	Sterimol/L: 20.9967

Surface and Volume Properties
Accessible surface: 695.243	Positive charged surface: 417.99	Negative charged surface: 277.253	Volume: 358.75
Hydrophobic surface: 592.369	Hydrophilic surface: 102.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.