MMsINC Database Search


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MMsINC code: MMs01009808

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)C2CCCN(C2)c2nccnc2)cc1

InChI:

InChI=1/C18H22N4O2/c1-2-24-16-7-5-15(6-8-16)21-18(23)14-4-3-11-22(13-14)17-12-19-9-10-20-17/h5-10,12,14H,2-4,11,13H2,1H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.642 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -1.79015	SlogP: 2.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0198262	Sterimol/B1: 2.60643	Sterimol/B2: 3.35257	Sterimol/B3: 5.02739
Sterimol/B4: 5.75754	Sterimol/L: 18.3958

Surface and Volume Properties
Accessible surface: 601.673	Positive charged surface: 458.831	Negative charged surface: 142.842	Volume: 318.375
Hydrophobic surface: 501.727	Hydrophilic surface: 99.946

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.