MMsINC Database Search


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MMsINC code: MMs02928564

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(C1CCCC1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H24N4O2/c25-19(16-6-8-18(9-7-16)26-17-4-1-2-5-17)23-12-14-24(15-13-23)20-21-10-3-11-22-20/h3,6-11,17H,1-2,4-5,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.353 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -3.80651	SlogP: 2.7604	Reactive groups: 0

Topological Properties
Globularity: 0.0376349	Sterimol/B1: 2.75241	Sterimol/B2: 3.05865	Sterimol/B3: 4.58288
Sterimol/B4: 6.84985	Sterimol/L: 19.7254

Surface and Volume Properties
Accessible surface: 628.437	Positive charged surface: 478.086	Negative charged surface: 150.352	Volume: 344.875
Hydrophobic surface: 557.231	Hydrophilic surface: 71.206

Pharmacophoric Properties
Hydrogen bond donors: 0	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.