MMsINC Database Search


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MMsINC code: MMs03009860

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O(C)c1c(cccc1OC)C(=O)c1c2n(C=CC=C2)c(CCc2ncccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.716 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -4.02196	SlogP: 4.72236	Reactive groups: 0

Topological Properties
Globularity: 0.0764358	Sterimol/B1: 3.0161	Sterimol/B2: 4.15792	Sterimol/B3: 5.39296
Sterimol/B4: 8.27064	Sterimol/L: 20.0501

Surface and Volume Properties
Accessible surface: 687.372	Positive charged surface: 458.837	Negative charged surface: 228.535	Volume: 400.125
Hydrophobic surface: 645.796	Hydrophilic surface: 41.576

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.