MMsINC Database Search


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MMsINC code: MMs01083853

Type: Ionized
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1c2CCN(c2nc2c1cccc2)C

InChI:

InChI=1/C18H22N4O2/c1-21-7-6-14-17(13-4-2-3-5-15(13)19-18(14)21)20-16(23)12-22-8-10-24-11-9-22/h2-5H,6-12H2,1H3,(H,19,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.807 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -2.76303	SlogP: 0.08067	Reactive groups: 0

Topological Properties
Globularity: 0.055512	Sterimol/B1: 2.56573	Sterimol/B2: 3.63195	Sterimol/B3: 3.77946
Sterimol/B4: 9.60461	Sterimol/L: 15.4396

Surface and Volume Properties
Accessible surface: 591.469	Positive charged surface: 474.867	Negative charged surface: 110.402	Volume: 321.875
Hydrophobic surface: 504.488	Hydrophilic surface: 86.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01083852
CHEMSTAR-ZINC03142812