MMsINC Database Search


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MMsINC code: MMs00777899

Type: Ionized
Formula: C₁₈H₂₆ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)C1CCC(CC1)C

InChI:

InChI=1/C18H25ClN2O/c1-14-5-7-17(8-6-14)20-9-11-21(12-10-20)18(22)15-3-2-4-16(19)13-15/h2-4,13-14,17H,5-12H2,1H3/p+1/t14-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1769 kcal/mol

Physical Properties
Molecular Weight: 321.872 g/mol	logS: -4.16801	SlogP: 2.2594	Reactive groups: 0

Topological Properties
Globularity: 0.0944517	Sterimol/B1: 3.31125	Sterimol/B2: 3.56171	Sterimol/B3: 4.46147
Sterimol/B4: 4.98341	Sterimol/L: 16.57

Surface and Volume Properties
Accessible surface: 576.533	Positive charged surface: 386.476	Negative charged surface: 190.057	Volume: 326.625
Hydrophobic surface: 511.316	Hydrophilic surface: 65.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00777898
CHEMBRIDGE-ZINC04700847