MMsINC Database Search


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MMsINC code: MMs00996964

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)COc2ccc(cc2)C(C)C)ccc1

InChI:

InChI=1/C23H21N3O3/c1-15(2)16-8-10-19(11-9-16)28-14-21(27)25-18-6-3-5-17(13-18)23-26-22-20(29-23)7-4-12-24-22/h3-13,15H,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.106 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -8.7032	SlogP: 5.0307	Reactive groups: 0

Topological Properties
Globularity: 0.0172188	Sterimol/B1: 1.99717	Sterimol/B2: 4.64523	Sterimol/B3: 5.11433
Sterimol/B4: 7.54929	Sterimol/L: 21.2555

Surface and Volume Properties
Accessible surface: 701.187	Positive charged surface: 445.913	Negative charged surface: 255.274	Volume: 374
Hydrophobic surface: 543.156	Hydrophilic surface: 158.031

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.