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MMsINC code: MMs01809660

Type: Neutral
Formula: C₁₈H₂₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)C)CN1CCCCC1CC)C

InChI:

InChI=1/C18H27N5O3/c1-5-13-8-6-7-9-22(13)11-14-19-16-15(23(14)10-12(2)24)17(25)21(4)18(26)20(16)3/h13H,5-11H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.29164 kcal/mol

Physical Properties
Molecular Weight: 361.446 g/mol	logS: -2.01344	SlogP: 2.4112	Reactive groups: 1

Topological Properties
Globularity: 0.121931	Sterimol/B1: 2.09363	Sterimol/B2: 5.04187	Sterimol/B3: 5.48834
Sterimol/B4: 5.85709	Sterimol/L: 15.4585

Surface and Volume Properties
Accessible surface: 592.124	Positive charged surface: 461.446	Negative charged surface: 130.677	Volume: 348.625
Hydrophobic surface: 468.896	Hydrophilic surface: 123.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01809661
IBS-ZINC02229163