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MMsINC code: MMs02899291

Type: Neutral
Formula: C₁₆H₂₄N₄O

SMILES:

OCCCCNc1nc(nc2c1cccc2)CCN(C)C

InChI:

InChI=1/C16H24N4O/c1-20(2)11-9-15-18-14-8-4-3-7-13(14)16(19-15)17-10-5-6-12-21/h3-4,7-8,21H,5-6,9-12H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0868 kcal/mol

Physical Properties
Molecular Weight: 288.395 g/mol	logS: -2.20788	SlogP: 1.91827	Reactive groups: 0

Topological Properties
Globularity: 0.0459397	Sterimol/B1: 2.3668	Sterimol/B2: 3.5701	Sterimol/B3: 4.07717
Sterimol/B4: 9.51646	Sterimol/L: 15.9287

Surface and Volume Properties
Accessible surface: 598.739	Positive charged surface: 475.615	Negative charged surface: 118.12	Volume: 299.25
Hydrophobic surface: 496.589	Hydrophilic surface: 102.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02899292
PUBCHEM-ZINC02548514