MMsINC Database Search


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MMsINC code: MMs01718474

Type: Neutral
Formula: C₂₁H₁₈Cl₂N+

SMILES:

Clc1cc(Cl)ccc1C([NH2+]C1c2c(-c3c1cccc3)cccc2)C

InChI:

InChI=1/C21H17Cl2N/c1-13(15-11-10-14(22)12-20(15)23)24-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-13,21,24H,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0622 kcal/mol

Physical Properties
Molecular Weight: 355.288 g/mol	logS: -7.21346	SlogP: 5.5788	Reactive groups: 0

Topological Properties
Globularity: 0.150646	Sterimol/B1: 2.16397	Sterimol/B2: 3.77303	Sterimol/B3: 6.52201
Sterimol/B4: 7.7222	Sterimol/L: 15.2138

Surface and Volume Properties
Accessible surface: 585.73	Positive charged surface: 257.612	Negative charged surface: 318.63	Volume: 341
Hydrophobic surface: 556.23	Hydrophilic surface: 29.5

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

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

MMs01718475
ENAMINE-ZINC07002976