MMsINC Database Search


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MMsINC code: MMs01014870

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1)CC(=O)Nc1cc2c(N=C3N(CCCC3)C2=O)cc1

InChI:

InChI=1/C21H21N3O3/c1-27-16-6-4-5-14(11-16)12-20(25)22-15-8-9-18-17(13-15)21(26)24-10-3-2-7-19(24)23-18/h4-6,8-9,11,13H,2-3,7,10,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2602 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.6016	SlogP: 3.54607	Reactive groups: 0

Topological Properties
Globularity: 0.0568996	Sterimol/B1: 2.46683	Sterimol/B2: 2.57159	Sterimol/B3: 5.94953
Sterimol/B4: 7.78655	Sterimol/L: 18.5776

Surface and Volume Properties
Accessible surface: 634.06	Positive charged surface: 448.017	Negative charged surface: 186.043	Volume: 344.375
Hydrophobic surface: 532.095	Hydrophilic surface: 101.965

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.