MMsINC Database Search


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MMsINC code: MMs00644103

Type: Tautomer
Formula: C₁₅H₂₅ClN₂+2

SMILES:

Clc1ccc(cc1)C[NH2+]C1CC[NH+](CC1)CCC

InChI:

InChI=1/C15H23ClN2/c1-2-9-18-10-7-15(8-11-18)17-12-13-3-5-14(16)6-4-13/h3-6,15,17H,2,7-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9431 kcal/mol

Physical Properties
Molecular Weight: 268.832 g/mol	logS: -2.79014	SlogP: 1.1271	Reactive groups: 0

Topological Properties
Globularity: 0.0462244	Sterimol/B1: 3.0773	Sterimol/B2: 3.21149	Sterimol/B3: 3.43858
Sterimol/B4: 4.47884	Sterimol/L: 18.6788

Surface and Volume Properties
Accessible surface: 552.449	Positive charged surface: 378.47	Negative charged surface: 173.979	Volume: 284.875
Hydrophobic surface: 484.48	Hydrophilic surface: 67.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs00644102
CHEMBRIDGE-ZINC00757619