MMsINC Database Search


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MMsINC code: MMs01870864

Type: Ionized
Formula: C₁₈H₁₈ClN₂O+

SMILES:

Clc1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C18H17ClN2O/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11/h2-7,10,17,20-21H,8-9H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5775 kcal/mol

Physical Properties
Molecular Weight: 313.808 g/mol	logS: -4.28025	SlogP: 3.13427	Reactive groups: 0

Topological Properties
Globularity: 0.0743535	Sterimol/B1: 3.68939	Sterimol/B2: 3.79475	Sterimol/B3: 4.51589
Sterimol/B4: 6.36116	Sterimol/L: 16.7713

Surface and Volume Properties
Accessible surface: 563.208	Positive charged surface: 358.828	Negative charged surface: 198.72	Volume: 302.625
Hydrophobic surface: 498.412	Hydrophilic surface: 64.796

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:

MMs01870863
IBS-ZINC03736224