MMsINC Database Search


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MMsINC code: MMs00868059

Type: Ionized
Formula: C₁₈H₂₇N₂O₂+

SMILES:

O(CC)c1cc2c(NC(C)=C(C[NH+](CCCC)C)C2=O)cc1

InChI:

InChI=1/C18H26N2O2/c1-5-7-10-20(4)12-16-13(3)19-17-9-8-14(22-6-2)11-15(17)18(16)21/h8-9,11H,5-7,10,12H2,1-4H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9673 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.5187	SlogP: 2.2823	Reactive groups: 1

Topological Properties
Globularity: 0.0398113	Sterimol/B1: 2.21863	Sterimol/B2: 3.06454	Sterimol/B3: 3.8076
Sterimol/B4: 9.66356	Sterimol/L: 17.1974

Surface and Volume Properties
Accessible surface: 612.92	Positive charged surface: 464.507	Negative charged surface: 148.413	Volume: 325.375
Hydrophobic surface: 501.717	Hydrophilic surface: 111.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00868058
CHEMDIV-ZINC01774704