MMsINC Database Search


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MMsINC code: MMs00414379

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccccc1CNC(=O)C1CCN(CC1)c1nccnc1

InChI:

InChI=1/C18H22N4O2/c1-24-16-5-3-2-4-15(16)12-21-18(23)14-6-10-22(11-7-14)17-13-19-8-9-20-17/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.394 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -1.40698	SlogP: 2.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0804598	Sterimol/B1: 2.46355	Sterimol/B2: 2.49926	Sterimol/B3: 5.71213
Sterimol/B4: 7.22897	Sterimol/L: 17.9432

Surface and Volume Properties
Accessible surface: 604.515	Positive charged surface: 478.16	Negative charged surface: 126.355	Volume: 319.875
Hydrophobic surface: 522.311	Hydrophilic surface: 82.204

Pharmacophoric Properties
Hydrogen bond donors: 1	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.