MMsINC Database Search


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MMsINC code: MMs00390042

Type: Ionized
Formula: C₁₄H₂₀ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)NCC1[NH+](CCC1)CC

InChI:

InChI=1/C14H19ClN2O/c1-2-17-8-4-7-13(17)10-16-14(18)11-5-3-6-12(15)9-11/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,16,18)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4751 kcal/mol

Physical Properties
Molecular Weight: 267.78 g/mol	logS: -3.01839	SlogP: 1.137	Reactive groups: 0

Topological Properties
Globularity: 0.0706383	Sterimol/B1: 2.55857	Sterimol/B2: 3.53824	Sterimol/B3: 4.34339
Sterimol/B4: 5.45481	Sterimol/L: 15.5663

Surface and Volume Properties
Accessible surface: 510.866	Positive charged surface: 322.748	Negative charged surface: 188.118	Volume: 267.25
Hydrophobic surface: 435.024	Hydrophilic surface: 75.842

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:

MMs00390041
ASINEX-ZINC04866616