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MMsINC code: MMs02389579

Type: Ionized
Formula: C₂₀H₃₇N₃O₃+2

SMILES:

O(C(=O)c1ccc(NC(C[NH+](CC)CC)CO)cc1)CC[NH+](CC)CC

InChI:

InChI=1/C20H35N3O3/c1-5-22(6-2)13-14-26-20(25)17-9-11-18(12-10-17)21-19(16-24)15-23(7-3)8-4/h9-12,19,21,24H,5-8,13-16H2,1-4H3/p+2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2179 kcal/mol

Physical Properties
Molecular Weight: 367.534 g/mol	logS: -2.41637	SlogP: -0.5344	Reactive groups: 0

Topological Properties
Globularity: 0.132586	Sterimol/B1: 2.5255	Sterimol/B2: 3.36918	Sterimol/B3: 6.28689
Sterimol/B4: 7.64325	Sterimol/L: 16.5204

Surface and Volume Properties
Accessible surface: 695.148	Positive charged surface: 527.195	Negative charged surface: 167.954	Volume: 401.5
Hydrophobic surface: 500.8	Hydrophilic surface: 194.348

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

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:

MMs02389578
NCID-ZINC04523099