MMsINC Database Search


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MMsINC code: MMs02798057

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)C1CCN(CC1)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2226 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.1166	SlogP: 2.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0378804	Sterimol/B1: 2.59323	Sterimol/B2: 3.58243	Sterimol/B3: 3.68187
Sterimol/B4: 6.86453	Sterimol/L: 19.4478

Surface and Volume Properties
Accessible surface: 612.59	Positive charged surface: 475.791	Negative charged surface: 136.799	Volume: 321.875
Hydrophobic surface: 525.494	Hydrophilic surface: 87.096

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.