MMsINC Database Search


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MMsINC code: MMs00651134

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C24H21N3O3/c1-15-10-11-25-23(12-15)27-24(28)18-14-20(26-19-7-5-4-6-17(18)19)16-8-9-21(29-2)22(13-16)30-3/h4-14H,1-3H3,(H,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.665 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.96639	SlogP: 4.87472	Reactive groups: 0

Topological Properties
Globularity: 0.00576734	Sterimol/B1: 2.50183	Sterimol/B2: 2.61028	Sterimol/B3: 3.51223
Sterimol/B4: 11.3204	Sterimol/L: 18.3071

Surface and Volume Properties
Accessible surface: 686.999	Positive charged surface: 462.754	Negative charged surface: 213.713	Volume: 386.125
Hydrophobic surface: 605.939	Hydrophilic surface: 81.06

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.