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MMsINC code: MMs00872433

Type: Ionized
Formula: C₂₃H₂₉N₄O+

SMILES:

O(CCC)c1ccc(cc1)-c1nc(N2CC[NH+](CC2)CC)c2c(n1)cccc2

InChI:

InChI=1/C23H28N4O/c1-3-17-28-19-11-9-18(10-12-19)22-24-21-8-6-5-7-20(21)23(25-22)27-15-13-26(4-2)14-16-27/h5-12H,3-4,13-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.998 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -5.98766	SlogP: 2.8104	Reactive groups: 0

Topological Properties
Globularity: 0.0243458	Sterimol/B1: 3.2738	Sterimol/B2: 3.54452	Sterimol/B3: 3.74106
Sterimol/B4: 10.0854	Sterimol/L: 19.3257

Surface and Volume Properties
Accessible surface: 703.149	Positive charged surface: 507.333	Negative charged surface: 186.154	Volume: 394.375
Hydrophobic surface: 591.417	Hydrophilic surface: 111.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00872432
CHEMDIV-ZINC02248570