MMsINC Database Search


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MMsINC code: MMs00986150

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H22N4O2/c25-19-5-3-11-24(19)17-8-6-16(7-9-17)20(26)23-14-12-22(13-15-23)18-4-1-2-10-21-18/h1-2,4,6-10H,3,5,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.004 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -2.67736	SlogP: 2.1708	Reactive groups: 0

Topological Properties
Globularity: 0.0532564	Sterimol/B1: 2.53265	Sterimol/B2: 3.21885	Sterimol/B3: 3.7262
Sterimol/B4: 7.81632	Sterimol/L: 18.5158

Surface and Volume Properties
Accessible surface: 601.583	Positive charged surface: 425.999	Negative charged surface: 175.583	Volume: 338.375
Hydrophobic surface: 511.933	Hydrophilic surface: 89.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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.