MMsINC Database Search


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MMsINC code: MMs01536490

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)N(Cc1ccccc1)CC)=O

InChI:

InChI=1/C24H23NO4/c1-2-25(16-18-6-4-3-5-7-18)23(27)17-29-24(28)21-10-8-19(9-11-21)20-12-14-22(26)15-13-20/h3-15,26H,2,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.907 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -5.99273	SlogP: 4.5311	Reactive groups: 0

Topological Properties
Globularity: 0.0320612	Sterimol/B1: 2.35627	Sterimol/B2: 2.83695	Sterimol/B3: 4.30528
Sterimol/B4: 8.95043	Sterimol/L: 21.0754

Surface and Volume Properties
Accessible surface: 690.102	Positive charged surface: 383.764	Negative charged surface: 295.981	Volume: 384.125
Hydrophobic surface: 549.538	Hydrophilic surface: 140.564

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.