MMsINC Database Search


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MMsINC code: MMs01531295

Type: Ionized
Formula: C₁₆H₂₀ClN₂O+

SMILES:

Clc1cc(C[NH+]2CCCCC2C)c(O)c2ncccc12

InChI:

InChI=1/C16H19ClN2O/c1-11-5-2-3-8-19(11)10-12-9-14(17)13-6-4-7-18-15(13)16(12)20/h4,6-7,9,11,20H,2-3,5,8,10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1425 kcal/mol

Physical Properties
Molecular Weight: 291.802 g/mol	logS: -3.27418	SlogP: 2.8175	Reactive groups: 0

Topological Properties
Globularity: 0.109374	Sterimol/B1: 2.89381	Sterimol/B2: 2.99882	Sterimol/B3: 4.8447
Sterimol/B4: 6.29899	Sterimol/L: 14.7323

Surface and Volume Properties
Accessible surface: 505.716	Positive charged surface: 338.695	Negative charged surface: 162.402	Volume: 284.25
Hydrophobic surface: 434.211	Hydrophilic surface: 71.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01531294
ENAMINE-ZINC04116692