MMsINC Database Search


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MMsINC code: MMs02738133

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H19NO3/c26-23(19-12-10-18(11-13-19)17-6-2-1-3-7-17)16-28-24(27)14-20-15-25-22-9-5-4-8-21(20)22/h1-13,15,25H,14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.699 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -6.64361	SlogP: 4.80347	Reactive groups: 1

Topological Properties
Globularity: 0.0375104	Sterimol/B1: 3.24027	Sterimol/B2: 3.89033	Sterimol/B3: 4.66914
Sterimol/B4: 6.04208	Sterimol/L: 21.0456

Surface and Volume Properties
Accessible surface: 663.164	Positive charged surface: 347.858	Negative charged surface: 300.667	Volume: 360.375
Hydrophobic surface: 551.149	Hydrophilic surface: 112.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.