MMsINC Database Search


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MMsINC code: MMs00727407

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OCC(=O)Nc1cc(cc(c1)C)C)c2C

InChI:

InChI=1/C24H21NO4/c1-14-10-15(2)12-17(11-14)25-22(26)13-28-21-9-8-19-18-6-4-5-7-20(18)24(27)29-23(19)16(21)3/h4-12H,13H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.412 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -7.84668	SlogP: 4.82896	Reactive groups: 0

Topological Properties
Globularity: 0.0191807	Sterimol/B1: 2.30199	Sterimol/B2: 2.41355	Sterimol/B3: 4.3961
Sterimol/B4: 6.78438	Sterimol/L: 21.1302

Surface and Volume Properties
Accessible surface: 669.581	Positive charged surface: 391.735	Negative charged surface: 268.762	Volume: 371.875
Hydrophobic surface: 569.324	Hydrophilic surface: 100.257

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.