MMsINC Database Search


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MMsINC code: MMs00829936

Type: Ionized
Formula: C₁₆H₂₀ClN₂O+

SMILES:

Clc1cc(C[NH+]2CCC(CC2)C)c(O)c2ncccc12

InChI:

InChI=1/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4262 kcal/mol

Physical Properties
Molecular Weight: 291.802 g/mol	logS: -3.46219	SlogP: 2.675	Reactive groups: 0

Topological Properties
Globularity: 0.0862036	Sterimol/B1: 3.25383	Sterimol/B2: 3.35132	Sterimol/B3: 4.23482
Sterimol/B4: 6.34143	Sterimol/L: 15.0008

Surface and Volume Properties
Accessible surface: 512.185	Positive charged surface: 354.189	Negative charged surface: 152.989	Volume: 283.5
Hydrophobic surface: 439.986	Hydrophilic surface: 72.199

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:

MMs00829935
CHEMDIV-ZINC00049344