MMsINC Database Search


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MMsINC code: MMs02530774

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(Nc1ccc(nc1)NC(=O)CCCC)c1cccnc1

InChI:

InChI=1/C16H18N4O2/c1-2-3-6-15(21)20-14-8-7-13(11-18-14)19-16(22)12-5-4-9-17-10-12/h4-5,7-11H,2-3,6H2,1H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3663 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -2.59151	SlogP: 2.8576	Reactive groups: 0

Topological Properties
Globularity: 0.0149738	Sterimol/B1: 2.43226	Sterimol/B2: 2.43726	Sterimol/B3: 3.07774
Sterimol/B4: 5.65909	Sterimol/L: 20.7814

Surface and Volume Properties
Accessible surface: 571.403	Positive charged surface: 414.45	Negative charged surface: 156.952	Volume: 290
Hydrophobic surface: 433.761	Hydrophilic surface: 137.642

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.