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PUBCHEM-ZINC02042682

MMsINC code: MMs02863709

Type: Ionized
Formula: C₂₁H₃₄N₃O+

SMILES:

O(CC)c1c2ncc(C)c(NC(CCC[NH+](CC)CC)C)c2ccc1

InChI:

InChI=1/C21H33N3O/c1-6-24(7-2)14-10-11-17(5)23-20-16(4)15-22-21-18(20)12-9-13-19(21)25-8-3/h9,12-13,15,17H,6-8,10-11,14H2,1-5H3,(H,22,23)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.759 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 344.523 g/mol	logS: -3.56661	SlogP: 3.44722	Reactive groups: 0

Topological Properties
Globularity: 0.0749757	Sterimol/B1: 2.07177	Sterimol/B2: 2.5743	Sterimol/B3: 5.71669
Sterimol/B4: 7.67865	Sterimol/L: 20.3351

Surface and Volume Properties
Accessible surface: 684.984	Positive charged surface: 519.45	Negative charged surface: 162.39	Volume: 386.625
Hydrophobic surface: 553.739	Hydrophilic surface: 131.245

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

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Parent related molecule:

MMs02863708
PUBCHEM-ZINC02042682