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MMsINC code: MMs01868377

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CC(C)C)c1ccncc1

InChI:

InChI=1/C21H21N5O/c1-13(2)12-26-20-17(11-16-10-14(3)4-5-18(16)23-20)19(25-26)24-21(27)15-6-8-22-9-7-15/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)=84.99 kcal/mol

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

Topological Properties
Globularity: 0.0301349	Sterimol/B1: 2.34086	Sterimol/B2: 3.21194	Sterimol/B3: 3.33722
Sterimol/B4: 11.3555	Sterimol/L: 17.1832

Surface and Volume Properties
Accessible surface: 644.919	Positive charged surface: 423.42	Negative charged surface: 210.276	Volume: 352.375
Hydrophobic surface: 527.289	Hydrophilic surface: 117.63

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.