MMsINC Database Search


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MMsINC code: MMs00832866

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C18H21N3O2/c22-17(12-21-8-10-23-11-9-21)20-18-13-4-1-2-6-15(13)19-16-7-3-5-14(16)18/h1-2,4,6H,3,5,7-12H2,(H,19,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.459 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -2.91408	SlogP: 0.57704	Reactive groups: 0

Topological Properties
Globularity: 0.0671817	Sterimol/B1: 2.55023	Sterimol/B2: 3.3243	Sterimol/B3: 4.19105
Sterimol/B4: 9.43965	Sterimol/L: 15.6885

Surface and Volume Properties
Accessible surface: 568.53	Positive charged surface: 424.916	Negative charged surface: 137.84	Volume: 309.25
Hydrophobic surface: 492.687	Hydrophilic surface: 75.843

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:

MMs00832865
CHEMDIV-ZINC00104226