MMsINC Database Search


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MMsINC code: MMs01030802

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCc1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C25H24N2O2/c1-18-11-13-19(14-12-18)15-26-16-22-21-9-5-6-10-23(21)27(24(22)25(28)29)17-20-7-3-2-4-8-20/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)=74.4159 kcal/mol

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

Topological Properties
Globularity: 0.0672324	Sterimol/B1: 2.43218	Sterimol/B2: 4.71386	Sterimol/B3: 5.42492
Sterimol/B4: 6.84247	Sterimol/L: 19.3329

Surface and Volume Properties
Accessible surface: 679.844	Positive charged surface: 397.205	Negative charged surface: 276.939	Volume: 390.5
Hydrophobic surface: 579.97	Hydrophilic surface: 99.874

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.