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MMsINC code: MMs01804783

Type: Ionized
Formula: C₂₂H₃₂N₅O₂+

SMILES:

O1Cc2c(CC1(C)C)c1c3ncnc(NCC[NH+](C)C)c3oc1nc2CC(C)C

InChI:

InChI=1/C22H31N5O2/c1-13(2)9-16-15-11-28-22(3,4)10-14(15)17-18-19(29-21(17)26-16)20(25-12-24-18)23-7-8-27(5)6/h12-13H,7-11H2,1-6H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9372 kcal/mol

Physical Properties
Molecular Weight: 398.531 g/mol	logS: -5.53622	SlogP: 2.64354	Reactive groups: 0

Topological Properties
Globularity: 0.0376906	Sterimol/B1: 2.39234	Sterimol/B2: 2.75955	Sterimol/B3: 4.40697
Sterimol/B4: 9.86329	Sterimol/L: 18.479

Surface and Volume Properties
Accessible surface: 713.197	Positive charged surface: 585.617	Negative charged surface: 122.135	Volume: 405.875
Hydrophobic surface: 459.847	Hydrophilic surface: 253.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01804782
IBS-ZINC02213486