MMsINC Database Search


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MMsINC code: MMs01027986

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C17H18N4O2/c1-3-13-7-4-5-8-14(13)18-16(22)11-21-17(23)15-9-6-10-20(15)12(2)19-21/h4-10H,3,11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2808 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.33749	SlogP: 2.32647	Reactive groups: 0

Topological Properties
Globularity: 0.108858	Sterimol/B1: 2.54416	Sterimol/B2: 3.18239	Sterimol/B3: 5.56284
Sterimol/B4: 6.98864	Sterimol/L: 15.7104

Surface and Volume Properties
Accessible surface: 565.857	Positive charged surface: 332.75	Negative charged surface: 233.107	Volume: 298.375
Hydrophobic surface: 435.996	Hydrophilic surface: 129.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.