MMsINC Database Search


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MMsINC code: MMs01146740

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1ccccc1C(=O)NCc1c2c(ccnc2)c(cc1)-c1ccccc1C

InChI:

InChI=1/C25H22N2O2/c1-17-7-3-4-8-19(17)20-12-11-18(23-16-26-14-13-21(20)23)15-27-25(28)22-9-5-6-10-24(22)29-2/h3-14,16H,15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.388 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.86933	SlogP: 5.41522	Reactive groups: 0

Topological Properties
Globularity: 0.0735826	Sterimol/B1: 2.06077	Sterimol/B2: 4.37891	Sterimol/B3: 5.25961
Sterimol/B4: 6.70897	Sterimol/L: 18.9506

Surface and Volume Properties
Accessible surface: 663.966	Positive charged surface: 428.278	Negative charged surface: 227.797	Volume: 380.875
Hydrophobic surface: 603.958	Hydrophilic surface: 60.008

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.