MMsINC Database Search


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MMsINC code: MMs01301647

Type: Ionized
Formula: C₁₈H₂₁ClN₃O+

SMILES:

Clc1ccc(cc1)C(=O)NN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H20ClN3O/c19-17-8-6-16(7-9-17)18(23)20-22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0662 kcal/mol

Physical Properties
Molecular Weight: 330.839 g/mol	logS: -3.82841	SlogP: 1.6519	Reactive groups: 0

Topological Properties
Globularity: 0.0749981	Sterimol/B1: 2.2443	Sterimol/B2: 3.49126	Sterimol/B3: 3.99226
Sterimol/B4: 5.74078	Sterimol/L: 19.3574

Surface and Volume Properties
Accessible surface: 607.872	Positive charged surface: 366.585	Negative charged surface: 241.288	Volume: 322.75
Hydrophobic surface: 542.261	Hydrophilic surface: 65.611

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

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Parent related molecule:

MMs01301646
ENAMINE-ZINC03192219