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MMsINC code: MMs01917383

Type: Ionized
Formula: C₂₂H₂₄N₅O+

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CC[NH+](CC3)Cc3ccccc3)c2cc1

InChI:

InChI=1/C22H23N5O/c1-28-17-7-8-18-19(13-17)25-21-20(18)23-15-24-22(21)27-11-9-26(10-12-27)14-16-5-3-2-4-6-16/h2-8,13,15,25H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7971 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -4.47241	SlogP: 2.2912	Reactive groups: 0

Topological Properties
Globularity: 0.0364448	Sterimol/B1: 2.5787	Sterimol/B2: 3.39008	Sterimol/B3: 3.56658
Sterimol/B4: 9.61445	Sterimol/L: 18.3172

Surface and Volume Properties
Accessible surface: 654.35	Positive charged surface: 478.031	Negative charged surface: 170.747	Volume: 372.875
Hydrophobic surface: 542.984	Hydrophilic surface: 111.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01917382
IBS-ZINC05047147