MMsINC Database Search


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MMsINC code: MMs00667881

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(c1ccc(OC)cc1)c1nc(cc(n1)-c1ccc(OC)cc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.607 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -8.03723	SlogP: 5.92852	Reactive groups: 0

Topological Properties
Globularity: 0.0343169	Sterimol/B1: 2.90364	Sterimol/B2: 3.90283	Sterimol/B3: 4.16192
Sterimol/B4: 10.3881	Sterimol/L: 19.2205

Surface and Volume Properties
Accessible surface: 710.92	Positive charged surface: 445.937	Negative charged surface: 253.395	Volume: 391.375
Hydrophobic surface: 657.228	Hydrophilic surface: 53.692

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.