MMsINC Database Search


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MMsINC code: MMs00240230

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H22N4O2/c1-24-16-7-5-14(6-8-16)12-21-17(23)15-4-2-11-22(13-15)18-19-9-3-10-20-18/h3,5-10,15H,2,4,11-13H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6762 kcal/mol

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

Topological Properties
Globularity: 0.0507639	Sterimol/B1: 3.39053	Sterimol/B2: 3.56042	Sterimol/B3: 4.41695
Sterimol/B4: 7.39216	Sterimol/L: 15.9849

Surface and Volume Properties
Accessible surface: 612.295	Positive charged surface: 470.967	Negative charged surface: 141.328	Volume: 322.375
Hydrophobic surface: 529.816	Hydrophilic surface: 82.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.