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MMsINC code: MMs00969866

Type: Neutral
Formula: C₁₉H₃₁N₅O₂

SMILES:

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

InChI:

InChI=1/C19H31N5O2/c1-6-14-9-7-8-10-23(14)12-15-20-17-16(24(15)11-13(2)3)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6289 kcal/mol

Physical Properties
Molecular Weight: 361.49 g/mol	logS: -2.40548	SlogP: 3.4782	Reactive groups: 0

Topological Properties
Globularity: 0.110794	Sterimol/B1: 3.33021	Sterimol/B2: 4.01297	Sterimol/B3: 5.33835
Sterimol/B4: 6.77965	Sterimol/L: 15.1695

Surface and Volume Properties
Accessible surface: 618.451	Positive charged surface: 491.622	Negative charged surface: 126.829	Volume: 364.75
Hydrophobic surface: 485.3	Hydrophilic surface: 133.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00969867
CHEMDIV-ZINC04930470