MMsINC Database Search


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MMsINC code: MMs00414793

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1NC(=O)C1CCN(CC1)c1ncccn1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5916 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.64648	SlogP: 2.64872	Reactive groups: 0

Topological Properties
Globularity: 0.0495043	Sterimol/B1: 1.97971	Sterimol/B2: 3.39177	Sterimol/B3: 4.26139
Sterimol/B4: 8.84118	Sterimol/L: 18.1331

Surface and Volume Properties
Accessible surface: 602.3	Positive charged surface: 473.879	Negative charged surface: 128.421	Volume: 318.5
Hydrophobic surface: 534.769	Hydrophilic surface: 67.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.