MMsINC Database Search


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MMsINC code: MMs00725854

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1cccc1CNC(=O)c1cc(nc2c1cc(cc2)CC)-c1cc(OC)ccc1

InChI:

InChI=1/C24H22N2O3/c1-3-16-9-10-22-20(12-16)21(24(27)25-15-19-8-5-11-29-19)14-23(26-22)17-6-4-7-18(13-17)28-2/h4-14H,3,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9714 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.07372	SlogP: 5.26217	Reactive groups: 0

Topological Properties
Globularity: 0.0330963	Sterimol/B1: 2.29081	Sterimol/B2: 3.12955	Sterimol/B3: 4.45464
Sterimol/B4: 12.3075	Sterimol/L: 17.1101

Surface and Volume Properties
Accessible surface: 690.715	Positive charged surface: 411.468	Negative charged surface: 269.762	Volume: 380.5
Hydrophobic surface: 584.687	Hydrophilic surface: 106.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.