MMsINC Database Search


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MMsINC code: MMs02137447

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C18H22N4O2/c1-21(2)16-6-4-15(5-7-16)20-18(23)14-3-8-17(19-13-14)22-9-11-24-12-10-22/h3-8,13H,9-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.141 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.55429	SlogP: 2.2365	Reactive groups: 0

Topological Properties
Globularity: 0.0200813	Sterimol/B1: 2.67297	Sterimol/B2: 2.68912	Sterimol/B3: 3.7086
Sterimol/B4: 5.27026	Sterimol/L: 19.522

Surface and Volume Properties
Accessible surface: 594.348	Positive charged surface: 471.545	Negative charged surface: 122.803	Volume: 323.125
Hydrophobic surface: 521.708	Hydrophilic surface: 72.64

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.