MMsINC Database Search


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

MMsINC code: MMs01911223

Type: Tautomer
Formula: C₁₆H₁₉ClN₂

SMILES:

ClCCCNc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C16H19ClN2/c17-10-5-11-18-16-12-6-1-3-8-14(12)19-15-9-4-2-7-13(15)16/h1,3,6,8H,2,4-5,7,9-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.62 kcal/mol

Physical Properties
Molecular Weight: 274.795 g/mol	logS: -3.82574	SlogP: 4.15434	Reactive groups: 1

Topological Properties
Globularity: 0.0927822	Sterimol/B1: 2.78573	Sterimol/B2: 3.1214	Sterimol/B3: 3.39909
Sterimol/B4: 8.95227	Sterimol/L: 13.4104

Surface and Volume Properties
Accessible surface: 512.836	Positive charged surface: 319.764	Negative charged surface: 188.817	Volume: 272.25
Hydrophobic surface: 407.726	Hydrophilic surface: 105.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01911222
IBS-ZINC04995662