MMsINC Database Search


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MMsINC code: MMs01030801

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cccc2

InChI:

InChI=1/C25H24N2O3/c1-30-20-13-11-18(12-14-20)15-26-16-22-21-9-5-6-10-23(21)27(24(22)25(28)29)17-19-7-3-2-4-8-19/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)=84.8566 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -5.01779	SlogP: 5.4854	Reactive groups: 0

Topological Properties
Globularity: 0.0626056	Sterimol/B1: 2.52088	Sterimol/B2: 5.39935	Sterimol/B3: 5.49737
Sterimol/B4: 5.92893	Sterimol/L: 20.0754

Surface and Volume Properties
Accessible surface: 687.154	Positive charged surface: 431.065	Negative charged surface: 251.471	Volume: 396.5
Hydrophobic surface: 579.2	Hydrophilic surface: 107.954

Pharmacophoric Properties
Hydrogen bond donors: 3	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.