MMsINC Database Search


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MMsINC code: MMs03546610

Type: Ionized
Formula: C₁₈H₂₅ClN₃+

SMILES:

ClCC[NH2+]CCCNc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C18H24ClN3/c19-10-13-20-11-5-12-21-18-14-6-1-3-8-16(14)22-17-9-4-2-7-15(17)18/h1,3,6,8,20H,2,4-5,7,9-13H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2303 kcal/mol

Physical Properties
Molecular Weight: 318.872 g/mol	logS: -3.56829	SlogP: 2.71774	Reactive groups: 1

Topological Properties
Globularity: 0.0409536	Sterimol/B1: 2.44145	Sterimol/B2: 2.86426	Sterimol/B3: 3.18571
Sterimol/B4: 9.82586	Sterimol/L: 17.371

Surface and Volume Properties
Accessible surface: 609.416	Positive charged surface: 422.809	Negative charged surface: 181.487	Volume: 326.875
Hydrophobic surface: 469.326	Hydrophilic surface: 140.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03546609
PUBCHEM-ZINC06117597