MMsINC Database Search


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MMsINC code: MMs02526609

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1NC(=O)CC(C)C)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C18H20N4O2/c1-12(2)9-17(23)20-14-10-13(5-6-16(14)24-3)15-11-22-8-4-7-19-18(22)21-15/h4-8,10-12H,9H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7465 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.95032	SlogP: 3.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0360572	Sterimol/B1: 1.969	Sterimol/B2: 3.47718	Sterimol/B3: 4.60318
Sterimol/B4: 9.25902	Sterimol/L: 16.7097

Surface and Volume Properties
Accessible surface: 606.943	Positive charged surface: 423.383	Negative charged surface: 183.56	Volume: 316.25
Hydrophobic surface: 436.367	Hydrophilic surface: 170.576

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.