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MMsINC code: MMs01814171

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(NCc1ccc(cc1)C)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C22H21N5O/c1-3-12-27-20(23)18(22(28)24-13-15-10-8-14(2)9-11-15)19-21(27)26-17-7-5-4-6-16(17)25-19/h3-11H,1,12-13,23H2,2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5553 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -5.46273	SlogP: 4.12392	Reactive groups: 0

Topological Properties
Globularity: 0.116433	Sterimol/B1: 2.33034	Sterimol/B2: 6.10234	Sterimol/B3: 6.90445
Sterimol/B4: 7.44186	Sterimol/L: 16.9806

Surface and Volume Properties
Accessible surface: 685.507	Positive charged surface: 405.22	Negative charged surface: 280.287	Volume: 364.375
Hydrophobic surface: 502.001	Hydrophilic surface: 183.506

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.