MMsINC Database Search


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MMsINC code: MMs02735989

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)C(Oc1n(nc(c1)-c1ccccc1)-c1cccc(C)c1C)=O

InChI:

InChI=1/C25H22N2O3/c1-17-9-7-14-23(18(17)2)27-24(16-22(26-27)19-10-5-4-6-11-19)30-25(28)20-12-8-13-21(15-20)29-3/h4-16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.229 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -7.04406	SlogP: 5.38394	Reactive groups: 0

Topological Properties
Globularity: 0.0344822	Sterimol/B1: 2.47036	Sterimol/B2: 2.60509	Sterimol/B3: 4.4877
Sterimol/B4: 12.499	Sterimol/L: 17.8895

Surface and Volume Properties
Accessible surface: 691.122	Positive charged surface: 401.502	Negative charged surface: 289.621	Volume: 392.875
Hydrophobic surface: 640.842	Hydrophilic surface: 50.28

Pharmacophoric Properties
Hydrogen bond donors: 0	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.