MMsINC Database Search


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MMsINC code: MMs00995728

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C(=O)c1cc(Nc2nc(nc3c2cccc3)C(OCC)=O)ccc1)CCC

InChI:

InChI=1/C21H21N3O4/c1-3-12-28-20(25)14-8-7-9-15(13-14)22-18-16-10-5-6-11-17(16)23-19(24-18)21(26)27-4-2/h5-11,13H,3-4,12H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.024 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -5.51747	SlogP: 4.1169	Reactive groups: 0

Topological Properties
Globularity: 0.0225948	Sterimol/B1: 2.57032	Sterimol/B2: 4.26167	Sterimol/B3: 6.01431
Sterimol/B4: 7.75699	Sterimol/L: 19.5073

Surface and Volume Properties
Accessible surface: 689.203	Positive charged surface: 445.531	Negative charged surface: 237.974	Volume: 361
Hydrophobic surface: 517.119	Hydrophilic surface: 172.084

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.