MMsINC Database Search


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MMsINC code: MMs00413923

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CC)c1cc2cc(C#N)c(nc2cc1)NCCCNC(=O)CC

InChI:

InChI=1/C18H22N4O2/c1-3-17(23)20-8-5-9-21-18-14(12-19)10-13-11-15(24-4-2)6-7-16(13)22-18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2644 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.39313	SlogP: 2.83338	Reactive groups: 0

Topological Properties
Globularity: 0.00794831	Sterimol/B1: 2.37527	Sterimol/B2: 2.37592	Sterimol/B3: 2.41131
Sterimol/B4: 8.77762	Sterimol/L: 21.7519

Surface and Volume Properties
Accessible surface: 649.637	Positive charged surface: 445.369	Negative charged surface: 198.016	Volume: 325
Hydrophobic surface: 444.141	Hydrophilic surface: 205.496

Pharmacophoric Properties
Hydrogen bond donors: 2	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.