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MMsINC code: MMs01028136

Type: Ionized
Formula: C₂₀H₂₄N₅O₂+

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)N1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C20H23N5O2/c1-16(25-20(27)18-8-5-9-24(18)15-21-25)19(26)23-12-10-22(11-13-23)14-17-6-3-2-4-7-17/h2-9,15-16H,10-14H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8888 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -2.73832	SlogP: 0.3175	Reactive groups: 0

Topological Properties
Globularity: 0.069832	Sterimol/B1: 2.30731	Sterimol/B2: 3.62795	Sterimol/B3: 4.1674
Sterimol/B4: 6.25838	Sterimol/L: 19.5491

Surface and Volume Properties
Accessible surface: 635.864	Positive charged surface: 417.181	Negative charged surface: 218.684	Volume: 361.5
Hydrophobic surface: 483.886	Hydrophilic surface: 151.978

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

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:

MMs01028135
CHEMDIV-ZINC06799665