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MMsINC code: MMs00994331

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O1CCN(CC1)CCN1CC(=O)C(c2[nH]c3cc(ccc3n2)C)=C1N

InChI:

InChI=1/C18H23N5O2/c1-12-2-3-13-14(10-12)21-18(20-13)16-15(24)11-23(17(16)19)5-4-22-6-8-25-9-7-22/h2-3,10H,4-9,11,19H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1738 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -2.97961	SlogP: 0.71552	Reactive groups: 1

Topological Properties
Globularity: 0.0334071	Sterimol/B1: 3.07493	Sterimol/B2: 3.53337	Sterimol/B3: 4.01902
Sterimol/B4: 5.63942	Sterimol/L: 19.1161

Surface and Volume Properties
Accessible surface: 611.426	Positive charged surface: 461.495	Negative charged surface: 149.932	Volume: 326.25
Hydrophobic surface: 467.613	Hydrophilic surface: 143.813

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00994332
CHEMDIV-ZINC05182868