MMsINC Database Search


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MMsINC code: MMs00401802

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2cc(ccc2nc1-c1cc(NC(=O)c2ccc(OCC(C)C)cc2)ccc1)C

InChI:

InChI=1/C25H24N2O3/c1-16(2)15-29-21-10-8-18(9-11-21)24(28)26-20-6-4-5-19(14-20)25-27-22-12-7-17(3)13-23(22)30-25/h4-14,16H,15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.83 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -7.92559	SlogP: 6.09032	Reactive groups: 0

Topological Properties
Globularity: 0.01429	Sterimol/B1: 2.89526	Sterimol/B2: 3.18444	Sterimol/B3: 3.86237
Sterimol/B4: 8.71028	Sterimol/L: 23.4651

Surface and Volume Properties
Accessible surface: 733.628	Positive charged surface: 448.712	Negative charged surface: 284.916	Volume: 396.5
Hydrophobic surface: 613.13	Hydrophilic surface: 120.498

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.