MMsINC Database Search


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MMsINC code: MMs00995886

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O1c2c(cc(cc2C)C)C(=O)C=C1C(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C23H24N2O4/c1-15-12-16(2)22-17(13-15)19(26)14-21(29-22)23(27)25-10-8-24(9-11-25)18-6-4-5-7-20(18)28-3/h4-7,12-14H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.066 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.40253	SlogP: 3.11984	Reactive groups: 1

Topological Properties
Globularity: 0.0869943	Sterimol/B1: 2.57452	Sterimol/B2: 3.87416	Sterimol/B3: 5.21822
Sterimol/B4: 7.32528	Sterimol/L: 17.7243

Surface and Volume Properties
Accessible surface: 650.539	Positive charged surface: 438.851	Negative charged surface: 211.688	Volume: 377.375
Hydrophobic surface: 557.939	Hydrophilic surface: 92.6

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.