MMsINC Database Search


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

MMsINC code: MMs02847756

Type: Neutral
Formula: C₁₈H₂₁ClN₂O

SMILES:

Clc1cc2c(CCc3ncccc3C2OCCN(C)C)cc1

InChI:

InChI=1/C18H21ClN2O/c1-21(2)10-11-22-18-15-4-3-9-20-17(15)8-6-13-5-7-14(19)12-16(13)18/h3-5,7,9,12,18H,6,8,10-11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.383 kcal/mol

Physical Properties
Molecular Weight: 316.832 g/mol	logS: -3.01484	SlogP: 3.59664	Reactive groups: 0

Topological Properties
Globularity: 0.161412	Sterimol/B1: 2.65855	Sterimol/B2: 4.57035	Sterimol/B3: 6.42612
Sterimol/B4: 6.86743	Sterimol/L: 12.6697

Surface and Volume Properties
Accessible surface: 540.489	Positive charged surface: 380.393	Negative charged surface: 160.095	Volume: 310.875
Hydrophobic surface: 525.935	Hydrophilic surface: 14.554

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

Ions/Tautomers related molecules

MMs02847757
PUBCHEM-ZINC02008535