MMsINC Database Search


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MMsINC code: MMs01363190

Type: Neutral
Formula: C₂₁H₁₉N₅O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)COc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C21H19N5O3/c1-28-17-9-7-15(8-10-17)11-22-19(27)13-29-21-18-12-25-26(20(18)23-14-24-21)16-5-3-2-4-6-16/h2-10,12,14H,11,13H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.814 kcal/mol

Physical Properties
Molecular Weight: 389.415 g/mol	logS: -5.40532	SlogP: 2.7857	Reactive groups: 0

Topological Properties
Globularity: 0.0226348	Sterimol/B1: 2.35524	Sterimol/B2: 3.28897	Sterimol/B3: 4.88367
Sterimol/B4: 5.63782	Sterimol/L: 23.8235

Surface and Volume Properties
Accessible surface: 695.956	Positive charged surface: 474.029	Negative charged surface: 215.668	Volume: 365.375
Hydrophobic surface: 557.195	Hydrophilic surface: 138.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.