MMsINC Database Search


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MMsINC code: MMs02221934

Type: Tautomer
Formula: C₁₅H₂₂Cl₂N+

SMILES:

Clc1cc(ccc1Cl)CC1[NH2+]C1CCCCCC

InChI:

InChI=1/C15H21Cl2N/c1-2-3-4-5-6-14-15(18-14)10-11-7-8-12(16)13(17)9-11/h7-9,14-15,18H,2-6,10H2,1H3/p+1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.699 kcal/mol

Physical Properties
Molecular Weight: 287.254 g/mol	logS: -5.36974	SlogP: 3.82047	Reactive groups: 1

Topological Properties
Globularity: 0.0426455	Sterimol/B1: 3.38971	Sterimol/B2: 3.41782	Sterimol/B3: 4.01728
Sterimol/B4: 4.98218	Sterimol/L: 19.4605

Surface and Volume Properties
Accessible surface: 573.923	Positive charged surface: 362.756	Negative charged surface: 211.167	Volume: 288.375
Hydrophobic surface: 510.198	Hydrophilic surface: 63.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02221933
NCID-ZINC01559075