MMsINC Database Search


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MMsINC code: MMs02802998

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccc(cc3)CC)ccc1)cc(cc2)CC

InChI:

InChI=1/C25H24N2O3/c1-3-17-8-11-21(12-9-17)29-16-24(28)26-20-7-5-6-19(15-20)25-27-22-14-18(4-2)10-13-23(22)30-25/h5-15H,3-4,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.363 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.72564	SlogP: 5.63704	Reactive groups: 0

Topological Properties
Globularity: 0.0159877	Sterimol/B1: 2.38637	Sterimol/B2: 2.64169	Sterimol/B3: 4.33404
Sterimol/B4: 9.71685	Sterimol/L: 22.8094

Surface and Volume Properties
Accessible surface: 747.023	Positive charged surface: 466.446	Negative charged surface: 280.578	Volume: 394.875
Hydrophobic surface: 604.729	Hydrophilic surface: 142.294

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.