MMsINC Database Search


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MMsINC code: MMs02517189

Type: Tautomer
Formula: C₂₀H₃₆Cl₂N₃+3

SMILES:

Clc1cc(ccc1Cl)CC[NH+](CCC[NH+](CCC[NH+]1CCCC1)C)C

InChI:

InChI=1/C20H33Cl2N3/c1-23(12-6-15-25-13-3-4-14-25)10-5-11-24(2)16-9-18-7-8-19(21)20(22)17-18/h7-8,17H,3-6,9-16H2,1-2H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1749 kcal/mol

Physical Properties
Molecular Weight: 389.435 g/mol	logS: -3.46491	SlogP: 0.02417	Reactive groups: 0

Topological Properties
Globularity: 0.026993	Sterimol/B1: 2.05833	Sterimol/B2: 3.326	Sterimol/B3: 3.78151
Sterimol/B4: 8.09707	Sterimol/L: 22.9899

Surface and Volume Properties
Accessible surface: 744.529	Positive charged surface: 547.545	Negative charged surface: 196.984	Volume: 407.625
Hydrophobic surface: 646.424	Hydrophilic surface: 98.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs02517188
NCID-ZINC06010394