MMsINC Database Search


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MMsINC code: MMs01867553

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(C)c1ccccc1Cn1c2nc3c(nc2c(C(=O)NCCC)c1N)cccc3

InChI:

InChI=1/C22H23N5O2/c1-3-12-24-22(28)18-19-21(26-16-10-6-5-9-15(16)25-19)27(20(18)23)13-14-8-4-7-11-17(14)29-2/h4-11H,3,12-13,23H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.197 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -5.07194	SlogP: 3.6298	Reactive groups: 0

Topological Properties
Globularity: 0.0590477	Sterimol/B1: 3.48973	Sterimol/B2: 3.91423	Sterimol/B3: 6.12447
Sterimol/B4: 8.35114	Sterimol/L: 17.1765

Surface and Volume Properties
Accessible surface: 658.243	Positive charged surface: 439.002	Negative charged surface: 219.24	Volume: 380.75
Hydrophobic surface: 510.981	Hydrophilic surface: 147.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.