MMsINC Database Search


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MMsINC code: MMs00869347

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C(OCCNc1nc(nc2c1cccc2)-c1ccccc1)=O

InChI:

InChI=1/C24H21N3O3/c1-29-19-13-11-18(12-14-19)24(28)30-16-15-25-23-20-9-5-6-10-21(20)26-22(27-23)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7433 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -7.15425	SlogP: 4.5743	Reactive groups: 0

Topological Properties
Globularity: 0.109625	Sterimol/B1: 2.1248	Sterimol/B2: 6.29985	Sterimol/B3: 6.37174
Sterimol/B4: 7.28684	Sterimol/L: 19.0552

Surface and Volume Properties
Accessible surface: 713.282	Positive charged surface: 435.419	Negative charged surface: 267.359	Volume: 387.375
Hydrophobic surface: 624.736	Hydrophilic surface: 88.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.