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MMsINC code: MMs00302567

Type: Ionized
Formula: C₂₀H₂₄N₅O+

SMILES:

O1CC[NH+](CC1)CCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)C

InChI:

InChI=1/C20H23N5O/c1-15-13-19(22-7-4-8-24-9-11-26-12-10-24)25-18-6-3-2-5-17(18)23-20(25)16(15)14-21/h2-3,5-6,13,22H,4,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5191 kcal/mol

Physical Properties
Molecular Weight: 350.446 g/mol	logS: -3.63701	SlogP: 1.04018	Reactive groups: 0

Topological Properties
Globularity: 0.0252115	Sterimol/B1: 2.0233	Sterimol/B2: 3.10006	Sterimol/B3: 3.23966
Sterimol/B4: 10.7857	Sterimol/L: 18.3206

Surface and Volume Properties
Accessible surface: 636.785	Positive charged surface: 447.592	Negative charged surface: 189.193	Volume: 353.375
Hydrophobic surface: 498.416	Hydrophilic surface: 138.369

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:

MMs00302566
ASINEX-ZINC04092447