MMsINC Database Search


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MMsINC code: MMs00258371

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(OCCCC)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.536 kcal/mol

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

Topological Properties
Globularity: 0.0146786	Sterimol/B1: 2.59369	Sterimol/B2: 4.14591	Sterimol/B3: 5.17418
Sterimol/B4: 6.85788	Sterimol/L: 23.4177

Surface and Volume Properties
Accessible surface: 704.936	Positive charged surface: 448.457	Negative charged surface: 256.479	Volume: 375.375
Hydrophobic surface: 578.66	Hydrophilic surface: 126.276

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.