MMsINC Database Search


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MMsINC code: MMs00402161

Type: Neutral
Formula: C₁₄H₁₈N₄O₂

SMILES:

Oc1c2c(ncc1NC(=O)NCCN(C)C)cccc2

InChI:

InChI=1/C14H18N4O2/c1-18(2)8-7-15-14(20)17-12-9-16-11-6-4-3-5-10(11)13(12)19/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H2,15,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0426 kcal/mol

Physical Properties
Molecular Weight: 274.324 g/mol	logS: -1.55267	SlogP: 1.6235	Reactive groups: 0

Topological Properties
Globularity: 0.0149207	Sterimol/B1: 2.33347	Sterimol/B2: 3.17495	Sterimol/B3: 3.32324
Sterimol/B4: 4.88357	Sterimol/L: 18.0064

Surface and Volume Properties
Accessible surface: 529.921	Positive charged surface: 403.321	Negative charged surface: 121.179	Volume: 266.875
Hydrophobic surface: 401.788	Hydrophilic surface: 128.133

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00402162
ASINEX-ZINC04907329