MMsINC Database Search


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MMsINC code: MMs01283686

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccn1)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.51142	SlogP: 1.82104	Reactive groups: 0

Topological Properties
Globularity: 0.0410067	Sterimol/B1: 1.97627	Sterimol/B2: 3.60169	Sterimol/B3: 3.60489
Sterimol/B4: 7.71481	Sterimol/L: 17.8483

Surface and Volume Properties
Accessible surface: 609.664	Positive charged surface: 452.257	Negative charged surface: 157.407	Volume: 321.375
Hydrophobic surface: 541.56	Hydrophilic surface: 68.104

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.