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MMsINC code: MMs01818424

Type: Neutral
Formula: C₂₂H₂₃N₅O₃

SMILES:

O(C)c1cc(-n2c3nc4c(nc3c(C(=O)NCCC)c2N)cccc4)ccc1OC

InChI:

InChI=1/C22H23N5O3/c1-4-11-24-22(28)18-19-21(26-15-8-6-5-7-14(15)25-19)27(20(18)23)13-9-10-16(29-2)17(12-13)30-3/h5-10,12H,4,11,23H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.834 kcal/mol

Physical Properties
Molecular Weight: 405.458 g/mol	logS: -5.17828	SlogP: 3.3129	Reactive groups: 0

Topological Properties
Globularity: 0.124101	Sterimol/B1: 2.42595	Sterimol/B2: 3.52728	Sterimol/B3: 5.88209
Sterimol/B4: 10.8788	Sterimol/L: 18.1242

Surface and Volume Properties
Accessible surface: 712.034	Positive charged surface: 501.915	Negative charged surface: 210.119	Volume: 386.75
Hydrophobic surface: 548.735	Hydrophilic surface: 163.299

Pharmacophoric Properties
Hydrogen bond donors: 2	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.