MMsINC Database Search


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MMsINC code: MMs00999137

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2cc(OCC(C)C)ccc2)cc1

InChI:

InChI=1/C23H21N3O3/c1-15(2)14-28-19-6-3-5-17(13-19)22(27)25-18-10-8-16(9-11-18)23-26-21-20(29-23)7-4-12-24-21/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)=104.438 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -7.90315	SlogP: 5.1769	Reactive groups: 0

Topological Properties
Globularity: 0.0129012	Sterimol/B1: 2.49299	Sterimol/B2: 3.42175	Sterimol/B3: 3.90262
Sterimol/B4: 6.08433	Sterimol/L: 23.8672

Surface and Volume Properties
Accessible surface: 703.819	Positive charged surface: 439.996	Negative charged surface: 263.823	Volume: 375
Hydrophobic surface: 556.52	Hydrophilic surface: 147.299

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.