MMsINC Database Search


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MMsINC code: MMs00870059

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc(OCCC)ccc2)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.542 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -7.86185	SlogP: 5.23932	Reactive groups: 0

Topological Properties
Globularity: 0.0111285	Sterimol/B1: 2.83891	Sterimol/B2: 3.11431	Sterimol/B3: 4.67507
Sterimol/B4: 9.19043	Sterimol/L: 20.0127

Surface and Volume Properties
Accessible surface: 698.838	Positive charged surface: 438.756	Negative charged surface: 260.082	Volume: 374
Hydrophobic surface: 575.641	Hydrophilic surface: 123.197

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.