MMsINC Database Search


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MMsINC code: MMs00430148

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O1CCN(CC1)c1nc(NC2CCCC2)c2c(n1)cccc2

InChI:

InChI=1/C17H22N4O/c1-2-6-13(5-1)18-16-14-7-3-4-8-15(14)19-17(20-16)21-9-11-22-12-10-21/h3-4,7-8,13H,1-2,5-6,9-12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2867 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -4.01869	SlogP: 2.8209	Reactive groups: 0

Topological Properties
Globularity: 0.0819343	Sterimol/B1: 2.81855	Sterimol/B2: 3.23764	Sterimol/B3: 3.72115
Sterimol/B4: 9.49268	Sterimol/L: 14.5045

Surface and Volume Properties
Accessible surface: 557.83	Positive charged surface: 422.069	Negative charged surface: 130.225	Volume: 297.125
Hydrophobic surface: 502.421	Hydrophilic surface: 55.409

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.