MMsINC Database Search


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MMsINC code: MMs01958647

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(C)c1c2c(-c3nccc4c5cc(OCCCC)ccc5n(c34)C2=O)ccc1OC

InChI:

InChI=1/C24H22N2O4/c1-4-5-12-30-14-6-8-18-17(13-14)15-10-11-25-21-16-7-9-19(28-2)23(29-3)20(16)24(27)26(18)22(15)21/h6-11,13H,4-5,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.117 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -6.25756	SlogP: 5.0545	Reactive groups: 0

Topological Properties
Globularity: 0.0098577	Sterimol/B1: 2.6401	Sterimol/B2: 2.91754	Sterimol/B3: 4.97342
Sterimol/B4: 7.58634	Sterimol/L: 21.4849

Surface and Volume Properties
Accessible surface: 670.931	Positive charged surface: 473.894	Negative charged surface: 179.72	Volume: 380.375
Hydrophobic surface: 593.253	Hydrophilic surface: 77.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.