MMsINC Database Search


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

MMsINC code: MMs03650857

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)C(N1CCNCC1)c1ncccc1

InChI:

InChI=1/C16H17Cl2N3/c17-13-5-4-12(11-14(13)18)16(15-3-1-2-6-20-15)21-9-7-19-8-10-21/h1-6,11,16,19H,7-10H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6789 kcal/mol

Physical Properties
Molecular Weight: 322.239 g/mol	logS: -3.30337	SlogP: 3.4785	Reactive groups: 0

Topological Properties
Globularity: 0.256201	Sterimol/B1: 2.89566	Sterimol/B2: 3.19756	Sterimol/B3: 5.67651
Sterimol/B4: 9.45073	Sterimol/L: 12.4177

Surface and Volume Properties
Accessible surface: 534.605	Positive charged surface: 319.813	Negative charged surface: 214.791	Volume: 294.125
Hydrophobic surface: 502.009	Hydrophilic surface: 32.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03650858
PUBCHEM-ZINC06270262