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MMsINC code: MMs00272013

Type: Neutral
Formula: C₂₃H₂₃Cl₂N₂+

SMILES:

Clc1cc(Cl)ccc1CC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H22Cl2N2/c1-2-27-22-6-4-3-5-19(22)20-13-16(7-10-23(20)27)15-26-12-11-17-8-9-18(24)14-21(17)25/h3-10,13-14,26H,2,11-12,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3135 kcal/mol

Physical Properties
Molecular Weight: 398.357 g/mol	logS: -6.75674	SlogP: 5.96007	Reactive groups: 0

Topological Properties
Globularity: 0.0341014	Sterimol/B1: 2.19942	Sterimol/B2: 2.3193	Sterimol/B3: 4.94822
Sterimol/B4: 8.32703	Sterimol/L: 20.5418

Surface and Volume Properties
Accessible surface: 688.68	Positive charged surface: 360.687	Negative charged surface: 316.473	Volume: 388.75
Hydrophobic surface: 636.004	Hydrophilic surface: 52.676

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

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Ions/Tautomers related molecules

MMs00272014
ASINEX-ZINC02466262