MMsINC Database Search


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MMsINC code: MMs01762777

Type: Ionized
Formula: C₂₂H₃₁N₄O+

SMILES:

O(CC)c1ccc(cc1)CNc1nc2c(n1CC[NH+](CC)CC)cccc2

InChI:

InChI=1/C22H30N4O/c1-4-25(5-2)15-16-26-21-10-8-7-9-20(21)24-22(26)23-17-18-11-13-19(14-12-18)27-6-3/h7-14H,4-6,15-17H2,1-3H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2681 kcal/mol

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -4.7702	SlogP: 3.5046	Reactive groups: 0

Topological Properties
Globularity: 0.0626829	Sterimol/B1: 2.35634	Sterimol/B2: 2.39334	Sterimol/B3: 5.11464
Sterimol/B4: 10.9151	Sterimol/L: 18.798

Surface and Volume Properties
Accessible surface: 711.179	Positive charged surface: 499.299	Negative charged surface: 211.88	Volume: 395.5
Hydrophobic surface: 591.71	Hydrophilic surface: 119.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01762776
IBS-ZINC01235404