MMsINC Database Search


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MMsINC code: MMs03183446

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CCN(C(=O)c1cc(nc2c1cccc2)C)C

InChI:

InChI=1/C22H24N2O3/c1-15-13-18(17-7-5-6-8-19(17)23-15)22(25)24(2)12-11-16-9-10-20(26-3)21(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.31 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.25708	SlogP: 3.87509	Reactive groups: 0

Topological Properties
Globularity: 0.0482396	Sterimol/B1: 2.38626	Sterimol/B2: 2.56126	Sterimol/B3: 4.73345
Sterimol/B4: 8.22506	Sterimol/L: 18.2289

Surface and Volume Properties
Accessible surface: 662.316	Positive charged surface: 471.221	Negative charged surface: 185.833	Volume: 364.375
Hydrophobic surface: 604.632	Hydrophilic surface: 57.684

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.