MMsINC Database Search


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MMsINC code: MMs01249510

Type: Neutral
Formula: C₂₂H₂₃N₅O₃

SMILES:

O(C)c1ccc(cc1)Cn1c2nc3c(nc2c(C(=O)NCCOC)c1N)cccc3

InChI:

InChI=1/C22H23N5O3/c1-29-12-11-24-22(28)18-19-21(26-17-6-4-3-5-16(17)25-19)27(20(18)23)13-14-7-9-15(30-2)10-8-14/h3-10H,11-13,23H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.846 kcal/mol

Physical Properties
Molecular Weight: 405.458 g/mol	logS: -4.6856	SlogP: 2.8662	Reactive groups: 0

Topological Properties
Globularity: 0.278259	Sterimol/B1: 2.33034	Sterimol/B2: 3.88204	Sterimol/B3: 7.67731
Sterimol/B4: 9.83633	Sterimol/L: 15.2936

Surface and Volume Properties
Accessible surface: 705.802	Positive charged surface: 501.549	Negative charged surface: 204.254	Volume: 385.875
Hydrophobic surface: 563.854	Hydrophilic surface: 141.948

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.