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MMsINC code: MMs01036834

Type: Ionized
Formula: C₂₄H₂₇N₄O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CC[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C24H26N4O/c29-24-23-22(20-8-4-5-9-21(20)26-23)25-17-28(24)15-14-27-12-10-19(11-13-27)16-18-6-2-1-3-7-18/h1-9,17,19,26H,10-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7995 kcal/mol

Physical Properties
Molecular Weight: 387.507 g/mol	logS: -5.06959	SlogP: 2.82107	Reactive groups: 0

Topological Properties
Globularity: 0.0390052	Sterimol/B1: 2.33373	Sterimol/B2: 3.52108	Sterimol/B3: 4.14873
Sterimol/B4: 6.45893	Sterimol/L: 21.5765

Surface and Volume Properties
Accessible surface: 685.269	Positive charged surface: 464.745	Negative charged surface: 215.234	Volume: 392.625
Hydrophobic surface: 565.535	Hydrophilic surface: 119.734

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

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Parent related molecule:

MMs01036833
CHEMDIV-ZINC06809314