MMsINC Database Search


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MMsINC code: MMs03040171

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1cc(cc(C)c1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O)C

InChI:

InChI=1/C22H24N2O3/c1-12-9-13(2)19(18(10-12)26-3)21-20-15(11-17(24-21)22(25)27-4)14-7-5-6-8-16(14)23-20/h5-10,17,21,23-24H,11H2,1-4H3/t17-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.684 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.92636	SlogP: 3.66551	Reactive groups: 0

Topological Properties
Globularity: 0.26269	Sterimol/B1: 4.37753	Sterimol/B2: 5.67366	Sterimol/B3: 5.73734
Sterimol/B4: 8.41427	Sterimol/L: 14.8711

Surface and Volume Properties
Accessible surface: 637.649	Positive charged surface: 444.602	Negative charged surface: 187.93	Volume: 359.875
Hydrophobic surface: 576.864	Hydrophilic surface: 60.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03040172
PUBCHEM-ZINC03678670