MMsINC Database Search


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MMsINC code: MMs01270358

Type: Ionized
Formula: C₂₀H₂₂Cl₂N₃O₂+

SMILES:

Clc1cc(ccc1Cl)C(=O)NCC(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H21Cl2N3O2/c21-17-7-6-16(12-18(17)22)20(27)23-13-19(26)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3023 kcal/mol

Physical Properties
Molecular Weight: 407.321 g/mol	logS: -4.85641	SlogP: 1.9169	Reactive groups: 0

Topological Properties
Globularity: 0.0349407	Sterimol/B1: 2.55766	Sterimol/B2: 3.15668	Sterimol/B3: 3.89072
Sterimol/B4: 6.4996	Sterimol/L: 21.5747

Surface and Volume Properties
Accessible surface: 676.953	Positive charged surface: 376.678	Negative charged surface: 300.274	Volume: 376.875
Hydrophobic surface: 577.431	Hydrophilic surface: 99.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01270357
ENAMINE-ZINC02643448