MMsINC Database Search


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MMsINC code: MMs00405194

Type: Neutral
Formula: C₂₄H₂₅N₃O₃

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1ccccc1N1CCN(CC1)C(=O)C)cccc2

InChI:

InChI=1/C24H25N3O3/c1-17(28)26-11-13-27(14-12-26)22-10-6-5-9-21(22)25-24(29)20-15-18-7-3-4-8-19(18)16-23(20)30-2/h3-10,15-16H,11-14H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.954 kcal/mol

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -5.43332	SlogP: 3.7692	Reactive groups: 0

Topological Properties
Globularity: 0.0882969	Sterimol/B1: 2.10167	Sterimol/B2: 3.30383	Sterimol/B3: 5.48537
Sterimol/B4: 10.1119	Sterimol/L: 15.7099

Surface and Volume Properties
Accessible surface: 678.046	Positive charged surface: 449.799	Negative charged surface: 217.903	Volume: 392.5
Hydrophobic surface: 601.389	Hydrophilic surface: 76.657

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.