MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01814015

Type: Neutral
Formula: C₂₁H₂₁ClN₃O₂+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H20ClN3O2/c1-27-18-10-8-17(9-11-18)23-20(26)14-24-13-19(25-12-2-3-21(24)25)15-4-6-16(22)7-5-15/h4-11,13H,2-3,12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.301 kcal/mol

Physical Properties
Molecular Weight: 382.871 g/mol	logS: -5.14647	SlogP: 4.22227	Reactive groups: 0

Topological Properties
Globularity: 0.0744946	Sterimol/B1: 2.34567	Sterimol/B2: 4.682	Sterimol/B3: 5.66237
Sterimol/B4: 6.64056	Sterimol/L: 19.9173

Surface and Volume Properties
Accessible surface: 666.966	Positive charged surface: 429.399	Negative charged surface: 237.566	Volume: 361.125
Hydrophobic surface: 583.856	Hydrophilic surface: 83.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules: no related molecules available.