MMsINC Database Search


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MMsINC code: MMs01850905

Type: Neutral
Formula: C₁₄H₁₅ClN₃O+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)N

InChI:

InChI=1/C14H14ClN3O/c15-11-5-3-10(4-6-11)12-8-17(9-13(16)19)14-2-1-7-18(12)14/h3-6,8H,1-2,7,9H2,(H-,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7913 kcal/mol

Physical Properties
Molecular Weight: 276.747 g/mol	logS: -3.37822	SlogP: 2.06027	Reactive groups: 0

Topological Properties
Globularity: 0.0493338	Sterimol/B1: 2.63619	Sterimol/B2: 2.71568	Sterimol/B3: 3.5393
Sterimol/B4: 7.25529	Sterimol/L: 15.1653

Surface and Volume Properties
Accessible surface: 491.886	Positive charged surface: 307.127	Negative charged surface: 184.759	Volume: 256.75
Hydrophobic surface: 356.33	Hydrophilic surface: 135.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.