MMsINC Database Search


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MMsINC code: MMs01163904

Type: Neutral
Formula: C₂₂H₂₈N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)CC)Cc1ccc(OC)cc1

InChI:

InChI=1/C22H28N4O3/c1-3-21(27)26-9-8-19-18(15-26)22(25-10-12-29-13-11-25)24-20(23-19)14-16-4-6-17(28-2)7-5-16/h4-7H,3,8-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.977 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -3.08908	SlogP: 2.47364	Reactive groups: 0

Topological Properties
Globularity: 0.0984509	Sterimol/B1: 3.63312	Sterimol/B2: 3.65424	Sterimol/B3: 4.70615
Sterimol/B4: 8.38033	Sterimol/L: 18.6615

Surface and Volume Properties
Accessible surface: 686.782	Positive charged surface: 543.679	Negative charged surface: 143.103	Volume: 390
Hydrophobic surface: 586.211	Hydrophilic surface: 100.571

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: no related molecules available.