MMsINC Database Search


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

MMsINC code: MMs02498001

Type: Neutral
Formula: C₂₂H₂₈ClN₃O

SMILES:

ClCCN(CCCCNc1c2cc(OC)ccc2nc2c1cccc2)CC

InChI:

InChI=1/C22H28ClN3O/c1-3-26(15-12-23)14-7-6-13-24-22-18-8-4-5-9-20(18)25-21-11-10-17(27-2)16-19(21)22/h4-5,8-11,16H,3,6-7,12-15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.972 kcal/mol

Physical Properties
Molecular Weight: 385.939 g/mol	logS: -5.06086	SlogP: 5.1494	Reactive groups: 1

Topological Properties
Globularity: 0.0637649	Sterimol/B1: 2.09888	Sterimol/B2: 5.57889	Sterimol/B3: 5.96724
Sterimol/B4: 8.82416	Sterimol/L: 17.8068

Surface and Volume Properties
Accessible surface: 696.657	Positive charged surface: 458.321	Negative charged surface: 229.919	Volume: 387.5
Hydrophobic surface: 547.795	Hydrophilic surface: 148.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02498002
NCID-ZINC05807690