MMsINC Database Search


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MMsINC code: MMs01926462

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC(C)C)c1cccnc1

InChI:

InChI=1/C21H21N5O/c1-13(2)12-26-20-17(10-15-7-6-14(3)9-18(15)23-20)19(25-26)24-21(27)16-5-4-8-22-11-16/h4-11,13H,12H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1347 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.61499	SlogP: 4.46262	Reactive groups: 0

Topological Properties
Globularity: 0.0264582	Sterimol/B1: 2.9356	Sterimol/B2: 3.30077	Sterimol/B3: 3.69284
Sterimol/B4: 9.83942	Sterimol/L: 17.8864

Surface and Volume Properties
Accessible surface: 641.142	Positive charged surface: 417.492	Negative charged surface: 213.455	Volume: 352.5
Hydrophobic surface: 521.872	Hydrophilic surface: 119.27

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.