MMsINC Database Search


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

MMsINC code: MMs03449133

Type: Neutral
Formula: C₂₄H₂₁ClN₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)CNc1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21ClN2/c1-18-20(17-26-22-8-4-2-5-9-22)16-24(19-12-14-21(25)15-13-19)27(18)23-10-6-3-7-11-23/h2-16,26H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.005 kcal/mol

Physical Properties
Molecular Weight: 372.899 g/mol	logS: -6.55319	SlogP: 6.98462	Reactive groups: 0

Topological Properties
Globularity: 0.0738843	Sterimol/B1: 2.6564	Sterimol/B2: 3.18168	Sterimol/B3: 4.71394
Sterimol/B4: 8.44181	Sterimol/L: 18.0969

Surface and Volume Properties
Accessible surface: 653.68	Positive charged surface: 341.085	Negative charged surface: 312.594	Volume: 374.25
Hydrophobic surface: 631.187	Hydrophilic surface: 22.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.