MMsINC Database Search


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MMsINC code: MMs02799181

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C18H22N4O2/c1-13-9-10-19-18(20-13)22-11-5-6-14(12-22)17(23)21-15-7-3-4-8-16(15)24-2/h3-4,7-10,14H,5-6,11-12H2,1-2H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5715 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.48595	SlogP: 2.64872	Reactive groups: 0

Topological Properties
Globularity: 0.0292021	Sterimol/B1: 2.78307	Sterimol/B2: 3.1999	Sterimol/B3: 4.28041
Sterimol/B4: 6.91838	Sterimol/L: 17.0725

Surface and Volume Properties
Accessible surface: 607.498	Positive charged surface: 457.387	Negative charged surface: 150.111	Volume: 321.5
Hydrophobic surface: 545.637	Hydrophilic surface: 61.861

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.