MMsINC Database Search


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MMsINC code: MMs00412265

Type: Ionized
Formula: C₁₇H₂₂ClN₂O+

SMILES:

Clc1cc(C[NH+](C)C2CCCCC2)c(O)c2ncccc12

InChI:

InChI=1/C17H21ClN2O/c1-20(13-6-3-2-4-7-13)11-12-10-15(18)14-8-5-9-19-16(14)17(12)21/h5,8-10,13,21H,2-4,6-7,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1913 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -3.66396	SlogP: 3.2076	Reactive groups: 0

Topological Properties
Globularity: 0.101416	Sterimol/B1: 2.2464	Sterimol/B2: 3.42077	Sterimol/B3: 5.61781
Sterimol/B4: 6.18135	Sterimol/L: 15.5005

Surface and Volume Properties
Accessible surface: 530.831	Positive charged surface: 378.115	Negative charged surface: 148.149	Volume: 302
Hydrophobic surface: 474.65	Hydrophilic surface: 56.181

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

search links for this molecule:

Parent related molecule:

MMs00412264
ASINEX-ZINC04953457