MMsINC Database Search


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MMsINC code: MMs00190108

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)COc2ccc(cc2C)C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.978 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -7.9937	SlogP: 4.83256	Reactive groups: 0

Topological Properties
Globularity: 0.0164823	Sterimol/B1: 2.62837	Sterimol/B2: 3.06776	Sterimol/B3: 3.31079
Sterimol/B4: 7.24958	Sterimol/L: 22.3531

Surface and Volume Properties
Accessible surface: 688.142	Positive charged surface: 430.491	Negative charged surface: 257.651	Volume: 374.125
Hydrophobic surface: 598.882	Hydrophilic surface: 89.26

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.