MMsINC Database Search


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MMsINC code: MMs01709261

Type: Ionized
Formula: C₂₁H₂₆Cl₂N₃O+

SMILES:

Clc1ccc(cc1)C(NC(=O)CN1CC[NH+](CC1)Cc1ccc(Cl)cc1)C

InChI:

InChI=1/C21H25Cl2N3O/c1-16(18-4-8-20(23)9-5-18)24-21(27)15-26-12-10-25(11-13-26)14-17-2-6-19(22)7-3-17/h2-9,16H,10-15H2,1H3,(H,24,27)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1346 kcal/mol

Physical Properties
Molecular Weight: 407.365 g/mol	logS: -5.01493	SlogP: 2.9332	Reactive groups: 0

Topological Properties
Globularity: 0.0495098	Sterimol/B1: 2.48975	Sterimol/B2: 3.35121	Sterimol/B3: 4.20909
Sterimol/B4: 7.19168	Sterimol/L: 22.2189

Surface and Volume Properties
Accessible surface: 707.315	Positive charged surface: 413.227	Negative charged surface: 294.088	Volume: 395.625
Hydrophobic surface: 630.166	Hydrophilic surface: 77.149

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

search links for this molecule:

Parent related molecule:

MMs01709260
ENAMINE-ZINC06881065