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MMsINC code: MMs01036832

Type: Ionized
Formula: C₂₃H₂₆N₅O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H25N5O/c29-23-22-21(19-8-4-5-9-20(19)25-22)24-17-28(23)15-14-26-10-12-27(13-11-26)16-18-6-2-1-3-7-18/h1-9,17,25H,10-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8786 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -4.11269	SlogP: 1.9506	Reactive groups: 0

Topological Properties
Globularity: 0.0371866	Sterimol/B1: 2.37859	Sterimol/B2: 3.50714	Sterimol/B3: 3.97608
Sterimol/B4: 6.71845	Sterimol/L: 21.3524

Surface and Volume Properties
Accessible surface: 685.309	Positive charged surface: 471.778	Negative charged surface: 207.749	Volume: 390.125
Hydrophobic surface: 564.104	Hydrophilic surface: 121.205

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:

MMs01036831
CHEMDIV-ZINC06809313