MMsINC Database Search


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MMsINC code: MMs01314945

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O=C1N(CCN(C(=O)c2ccccc2C)c2ccc(cc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C26H24N2O3/c1-17-12-13-23(19(3)16-17)27(24(29)20-9-5-4-8-18(20)2)14-15-28-25(30)21-10-6-7-11-22(21)26(28)31/h4-13,16H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.764 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.70138	SlogP: 4.55486	Reactive groups: 0

Topological Properties
Globularity: 0.0871839	Sterimol/B1: 2.2671	Sterimol/B2: 3.8223	Sterimol/B3: 4.42292
Sterimol/B4: 10.0705	Sterimol/L: 17.9886

Surface and Volume Properties
Accessible surface: 667.03	Positive charged surface: 381.974	Negative charged surface: 285.056	Volume: 406.125
Hydrophobic surface: 574.848	Hydrophilic surface: 92.182

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.