MMsINC Database Search


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MMsINC code: MMs00897636

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O=C1N(NC(=CC1)c1ccccc1)CC(=O)NCCN(CC)c1ccccc1

InChI:

InChI=1/C22H26N4O2/c1-2-25(19-11-7-4-8-12-19)16-15-23-21(27)17-26-22(28)14-13-20(24-26)18-9-5-3-6-10-18/h3-13,24H,2,14-17H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.22 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -3.94597	SlogP: 2.4071	Reactive groups: 0

Topological Properties
Globularity: 0.0524574	Sterimol/B1: 3.12337	Sterimol/B2: 3.69282	Sterimol/B3: 4.04175
Sterimol/B4: 8.06328	Sterimol/L: 17.6428

Surface and Volume Properties
Accessible surface: 689.389	Positive charged surface: 439.86	Negative charged surface: 249.53	Volume: 381.5
Hydrophobic surface: 547.748	Hydrophilic surface: 141.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.