MMsINC Database Search


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MMsINC code: MMs01058903

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NC(CC)C)c1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C18H20N4O/c1-4-12(2)20-18(23)14-7-9-15(10-8-14)22-13(3)21-16-6-5-11-19-17(16)22/h5-12H,4H2,1-3H3,(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6371 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -4.49598	SlogP: 3.25722	Reactive groups: 0

Topological Properties
Globularity: 0.0758292	Sterimol/B1: 2.43043	Sterimol/B2: 4.37879	Sterimol/B3: 5.83529
Sterimol/B4: 6.0969	Sterimol/L: 16.8108

Surface and Volume Properties
Accessible surface: 583.392	Positive charged surface: 378.937	Negative charged surface: 204.455	Volume: 312.125
Hydrophobic surface: 475.263	Hydrophilic surface: 108.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.