MMsINC Database Search


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MMsINC code: MMs00626325

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)Nc1cc2nc(n(c2cc1)C)C)CC

InChI:

InChI=1/C18H24N4O3/c1-4-25-17(23)13-7-9-22(10-8-13)18(24)20-14-5-6-16-15(11-14)19-12(2)21(16)3/h5-6,11,13H,4,7-10H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9689 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -2.67244	SlogP: 3.04792	Reactive groups: 0

Topological Properties
Globularity: 0.0242054	Sterimol/B1: 2.67375	Sterimol/B2: 3.52596	Sterimol/B3: 3.58255
Sterimol/B4: 6.47617	Sterimol/L: 20.3733

Surface and Volume Properties
Accessible surface: 636.481	Positive charged surface: 469.167	Negative charged surface: 167.313	Volume: 334.375
Hydrophobic surface: 520.021	Hydrophilic surface: 116.46

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