MMsINC Database Search


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MMsINC code: MMs00422647

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(NCCCNC(=O)Cc1ccccc1)c1nccnc1

InChI:

InChI=1/C16H18N4O2/c21-15(11-13-5-2-1-3-6-13)19-7-4-8-20-16(22)14-12-17-9-10-18-14/h1-3,5-6,9-10,12H,4,7-8,11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4478 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -1.37136	SlogP: 0.95537	Reactive groups: 0

Topological Properties
Globularity: 0.0268935	Sterimol/B1: 3.37351	Sterimol/B2: 3.61718	Sterimol/B3: 3.6183
Sterimol/B4: 4.68652	Sterimol/L: 20.838

Surface and Volume Properties
Accessible surface: 590.52	Positive charged surface: 429.604	Negative charged surface: 160.916	Volume: 292.625
Hydrophobic surface: 463.376	Hydrophilic surface: 127.144

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: no related molecules available.