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MMsINC code: MMs01066935

Type: Neutral
Formula: C₂₂H₃₁N₅O₃

SMILES:

o1nc(nc1CCC(=O)N(Cc1ccccc1)C)CN1CCN(CC1)C(=O)C(C)C

InChI:

InChI=1/C22H31N5O3/c1-17(2)22(29)27-13-11-26(12-14-27)16-19-23-20(30-24-19)9-10-21(28)25(3)15-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.006 kcal/mol

Physical Properties
Molecular Weight: 413.522 g/mol	logS: -2.57909	SlogP: 2.49377	Reactive groups: 0

Topological Properties
Globularity: 0.0440596	Sterimol/B1: 3.12304	Sterimol/B2: 3.30488	Sterimol/B3: 4.63889
Sterimol/B4: 8.16419	Sterimol/L: 19.4437

Surface and Volume Properties
Accessible surface: 742.043	Positive charged surface: 529.848	Negative charged surface: 212.195	Volume: 411.375
Hydrophobic surface: 592.147	Hydrophilic surface: 149.896

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01066936
CHEMDIV-ZINC06943241