MMsINC Database Search


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MMsINC code: MMs01318163

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C22H27N5O/c1-3-26(4-2)18-11-9-17(10-12-18)23-22-24-20-8-6-5-7-19(20)21(25-22)27-13-15-28-16-14-27/h5-12H,3-4,13-16H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.775 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -5.46846	SlogP: 4.0562	Reactive groups: 0

Topological Properties
Globularity: 0.0395307	Sterimol/B1: 2.2967	Sterimol/B2: 3.41262	Sterimol/B3: 3.86363
Sterimol/B4: 8.6049	Sterimol/L: 17.6034

Surface and Volume Properties
Accessible surface: 670.042	Positive charged surface: 490.716	Negative charged surface: 175.218	Volume: 379.5
Hydrophobic surface: 542.916	Hydrophilic surface: 127.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.