MMsINC Database Search


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MMsINC code: MMs01058277

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCc1ccccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C25H24N2O2/c1-18-11-13-20(14-12-18)17-27-23-10-6-5-9-21(23)22(24(27)25(28)29)16-26-15-19-7-3-2-4-8-19/h2-14,26H,15-17H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9941 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -5.44133	SlogP: 5.78522	Reactive groups: 0

Topological Properties
Globularity: 0.0663531	Sterimol/B1: 2.4683	Sterimol/B2: 3.66833	Sterimol/B3: 5.29921
Sterimol/B4: 7.71828	Sterimol/L: 19.2784

Surface and Volume Properties
Accessible surface: 676.846	Positive charged surface: 397.776	Negative charged surface: 273.937	Volume: 389.5
Hydrophobic surface: 576.326	Hydrophilic surface: 100.52

Pharmacophoric Properties
Hydrogen bond donors: 3	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.