MMsINC Database Search


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MMsINC code: MMs01045152

Type: Ionized
Formula: C₁₄H₁₈N₃O₂+

SMILES:

o1nc(c2c1cccc2)CC(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C14H17N3O2/c1-16-6-8-17(9-7-16)14(18)10-12-11-4-2-3-5-13(11)19-15-12/h2-5H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3748 kcal/mol

Physical Properties
Molecular Weight: 260.317 g/mol	logS: -2.15478	SlogP: -0.27283	Reactive groups: 0

Topological Properties
Globularity: 0.0788128	Sterimol/B1: 2.88596	Sterimol/B2: 3.28181	Sterimol/B3: 4.48343
Sterimol/B4: 5.63883	Sterimol/L: 15.135

Surface and Volume Properties
Accessible surface: 490.951	Positive charged surface: 354.216	Negative charged surface: 133.581	Volume: 257.25
Hydrophobic surface: 393.076	Hydrophilic surface: 97.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01045151
CHEMDIV-ZINC06834820