MMsINC Database Search


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MMsINC code: MMs02211086

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O=C1N(CCN(Cc2ccccc2)C(=O)C(C)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C25H24N2O3/c1-17(2)23(28)26(16-18-8-4-3-5-9-18)14-15-27-24(29)20-12-6-10-19-11-7-13-21(22(19)20)25(27)30/h3-13,17H,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3716 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.05799	SlogP: 4.387	Reactive groups: 0

Topological Properties
Globularity: 0.0842958	Sterimol/B1: 2.22737	Sterimol/B2: 3.90701	Sterimol/B3: 5.30022
Sterimol/B4: 8.20782	Sterimol/L: 16.5948

Surface and Volume Properties
Accessible surface: 649.814	Positive charged surface: 379.632	Negative charged surface: 259.915	Volume: 393.375
Hydrophobic surface: 541.906	Hydrophilic surface: 107.908

Pharmacophoric Properties
Hydrogen bond donors: 0	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.