MMsINC Database Search


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MMsINC code: MMs00706336

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc(OCCCC)ccc2)ccc1

InChI:

InChI=1/C23H21N3O3/c1-2-3-13-28-19-10-5-7-16(15-19)22(27)25-18-9-4-8-17(14-18)23-26-21-20(29-23)11-6-12-24-21/h4-12,14-15H,2-3,13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1317 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -8.2166	SlogP: 5.321	Reactive groups: 0

Topological Properties
Globularity: 0.0130737	Sterimol/B1: 2.56432	Sterimol/B2: 3.56829	Sterimol/B3: 4.22858
Sterimol/B4: 8.67683	Sterimol/L: 21.4053

Surface and Volume Properties
Accessible surface: 698.14	Positive charged surface: 444.966	Negative charged surface: 253.174	Volume: 375.75
Hydrophobic surface: 568.666	Hydrophilic surface: 129.474

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.