MMsINC Database Search


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MMsINC code: MMs00722996

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(c1ccc(OC)cc1)c1nc2c(cccc2)c(c1)C(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.853 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.72215	SlogP: 5.90484	Reactive groups: 0

Topological Properties
Globularity: 0.0383879	Sterimol/B1: 2.33012	Sterimol/B2: 3.46779	Sterimol/B3: 3.77495
Sterimol/B4: 9.26672	Sterimol/L: 20.566

Surface and Volume Properties
Accessible surface: 682.711	Positive charged surface: 420.739	Negative charged surface: 256.942	Volume: 387.125
Hydrophobic surface: 637.967	Hydrophilic surface: 44.744

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.