MMsINC Database Search


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MMsINC code: MMs01153772

Type: Neutral
Formula: C₂₂H₂₈N₄O₃

SMILES:

O1C(CN(CC1C)c1nc(nc2c1CN(CC2)C(=O)c1ccc(OC)cc1)C)C

InChI:

InChI=1/C22H28N4O3/c1-14-11-26(12-15(2)29-14)21-19-13-25(10-9-20(19)23-16(3)24-21)22(27)17-5-7-18(28-4)8-6-17/h5-8,14-15H,9-13H2,1-4H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.299 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -3.65981	SlogP: 2.87209	Reactive groups: 0

Topological Properties
Globularity: 0.194375	Sterimol/B1: 2.55388	Sterimol/B2: 6.26231	Sterimol/B3: 6.37934
Sterimol/B4: 6.58932	Sterimol/L: 15.3734

Surface and Volume Properties
Accessible surface: 629.63	Positive charged surface: 463.078	Negative charged surface: 166.552	Volume: 385.25
Hydrophobic surface: 518.744	Hydrophilic surface: 110.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.