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PUBCHEM-ZINC03694067

MMsINC code: MMs03045168

Type: Ionized
Formula: C₂₁H₃₁N₄O+

SMILES:

O(CC)c1ccccc1-n1nc(c2CCCCNc12)C1CCC[NH+](C1)C

InChI:

InChI=1/C21H30N4O/c1-3-26-19-12-5-4-11-18(19)25-21-17(10-6-7-13-22-21)20(23-25)16-9-8-14-24(2)15-16/h4-5,11-12,16,22H,3,6-10,13-15H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6151 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.506 g/mol	logS: -3.0999	SlogP: 2.41127	Reactive groups: 0

Topological Properties
Globularity: 0.149841	Sterimol/B1: 2.44389	Sterimol/B2: 2.61214	Sterimol/B3: 6.02955
Sterimol/B4: 10.0485	Sterimol/L: 14.0531

Surface and Volume Properties
Accessible surface: 628.859	Positive charged surface: 501.95	Negative charged surface: 126.909	Volume: 374
Hydrophobic surface: 543.527	Hydrophilic surface: 85.332

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:

MMs03045167
PUBCHEM-ZINC03694067