MMsINC Database Search


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

MMsINC code: MMs03061221

Type: Ionized
Formula: C₂₁H₂₉ClN₂O₂+2

SMILES:

Clc1cc(cc(C2[NH2+]CCc3c2ccc(OCC[NH+](C)C)c3)c1OC)C

InChI:

InChI=1/C21H27ClN2O2/c1-14-11-18(21(25-4)19(22)12-14)20-17-6-5-16(26-10-9-24(2)3)13-15(17)7-8-23-20/h5-6,11-13,20,23H,7-10H2,1-4H3/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.547 kcal/mol

Physical Properties
Molecular Weight: 376.928 g/mol	logS: -4.23523	SlogP: 1.48469	Reactive groups: 0

Topological Properties
Globularity: 0.128555	Sterimol/B1: 2.44036	Sterimol/B2: 2.47124	Sterimol/B3: 6.90263
Sterimol/B4: 8.71003	Sterimol/L: 18.3361

Surface and Volume Properties
Accessible surface: 672.077	Positive charged surface: 515.612	Negative charged surface: 156.465	Volume: 382.25
Hydrophobic surface: 574.099	Hydrophilic surface: 97.978

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

MMs03061220
PUBCHEM-ZINC03731938