MMsINC Database Search


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MMsINC code: MMs00803477

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O=C1N(C(C)=C(NC(=O)NC2CCCC2)N1C)c1ccccc1

InChI:

InChI=1/C17H22N4O2/c1-12-15(19-16(22)18-13-8-6-7-9-13)20(2)17(23)21(12)14-10-4-3-5-11-14/h3-5,10-11,13H,6-9H2,1-2H3,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6968 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.035	SlogP: 2.9892	Reactive groups: 0

Topological Properties
Globularity: 0.0527491	Sterimol/B1: 1.9743	Sterimol/B2: 3.08114	Sterimol/B3: 4.12632
Sterimol/B4: 6.88216	Sterimol/L: 17.8239

Surface and Volume Properties
Accessible surface: 579.049	Positive charged surface: 395.469	Negative charged surface: 183.58	Volume: 310
Hydrophobic surface: 485.384	Hydrophilic surface: 93.665

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