MMsINC Database Search


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MMsINC code: MMs02770849

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)CC(O)Cn1nc(nc1C)C

InChI:

InChI=1/C20H24N4O2/c1-12-7-8-18-17(9-12)16-5-4-6-19(26)20(16)23(18)10-15(25)11-24-14(3)21-13(2)22-24/h7-9,15,25H,4-6,10-11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2613 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -2.83699	SlogP: 3.27093	Reactive groups: 0

Topological Properties
Globularity: 0.0874075	Sterimol/B1: 2.44316	Sterimol/B2: 3.4111	Sterimol/B3: 4.32523
Sterimol/B4: 9.96086	Sterimol/L: 15.3179

Surface and Volume Properties
Accessible surface: 622.929	Positive charged surface: 407.957	Negative charged surface: 209.344	Volume: 348.625
Hydrophobic surface: 539.785	Hydrophilic surface: 83.144

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.