MMsINC Database Search


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MMsINC code: MMs03767938

Type: Ionized
Formula: C₁₅H₁₉ClN₃O+

SMILES:

Clc1cc2C[NH+](CC(C)=C)C(CN3c2c(NC3=O)c1)C

InChI:

InChI=1/C15H18ClN3O/c1-9(2)6-18-8-11-4-12(16)5-13-14(11)19(7-10(18)3)15(20)17-13/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0889 kcal/mol

Physical Properties
Molecular Weight: 292.79 g/mol	logS: -3.07114	SlogP: 2.3214	Reactive groups: 0

Topological Properties
Globularity: 0.134682	Sterimol/B1: 2.36442	Sterimol/B2: 2.523	Sterimol/B3: 4.85268
Sterimol/B4: 9.33082	Sterimol/L: 12.6275

Surface and Volume Properties
Accessible surface: 508.204	Positive charged surface: 298.261	Negative charged surface: 209.943	Volume: 281.125
Hydrophobic surface: 375.394	Hydrophilic surface: 132.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03767937
PUBCHEM-ZINC06495313