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MMsINC code: MMs00397587

Type: Ionized
Formula: C₁₇H₂₄N₅O+

SMILES:

O=C(N1CCCC1)C[NH+]1CCC(n2nnc3c2cccc3)CC1

InChI:

InChI=1/C17H23N5O/c23-17(21-9-3-4-10-21)13-20-11-7-14(8-12-20)22-16-6-2-1-5-15(16)18-19-22/h1-2,5-6,14H,3-4,7-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3722 kcal/mol

Physical Properties
Molecular Weight: 314.413 g/mol	logS: -2.09551	SlogP: 0.369	Reactive groups: 0

Topological Properties
Globularity: 0.0497123	Sterimol/B1: 2.80275	Sterimol/B2: 3.45124	Sterimol/B3: 4.26146
Sterimol/B4: 4.60157	Sterimol/L: 18.9528

Surface and Volume Properties
Accessible surface: 577.72	Positive charged surface: 409.853	Negative charged surface: 167.868	Volume: 314.375
Hydrophobic surface: 482.464	Hydrophilic surface: 95.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00397586
ASINEX-ZINC04895186