MMsINC Database Search


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MMsINC code: MMs01177494

Type: Ionized
Formula: C₁₅H₂₁ClN₃O₂+

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)C[NH2+]C(C)C)c1C

InChI:

InChI=1/C15H20ClN3O2/c1-10(2)17-7-14(20)18-8-15(21)19(9-18)13-6-4-5-12(16)11(13)3/h4-6,10,17H,7-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.555 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -2.69363	SlogP: 0.75292	Reactive groups: 0

Topological Properties
Globularity: 0.0312581	Sterimol/B1: 2.16739	Sterimol/B2: 2.36259	Sterimol/B3: 4.06977
Sterimol/B4: 6.63591	Sterimol/L: 17.8334

Surface and Volume Properties
Accessible surface: 557.829	Positive charged surface: 342.926	Negative charged surface: 214.903	Volume: 299.375
Hydrophobic surface: 423.018	Hydrophilic surface: 134.811

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

search links for this molecule:

Parent related molecule:

MMs01177493
COMGENEX-ZINC06670491