MMsINC Database Search


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MMsINC code: MMs02612594

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)C(Oc1nc(cc(n1)C)C)Cc1nccnc1

InChI:

InChI=1/C19H20N4O2/c1-13-10-14(2)23-19(22-13)25-18(11-16-12-20-8-9-21-16)15-4-6-17(24-3)7-5-15/h4-10,12,18H,11H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.473 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -2.85093	SlogP: 3.35031	Reactive groups: 0

Topological Properties
Globularity: 0.229917	Sterimol/B1: 2.1512	Sterimol/B2: 2.92311	Sterimol/B3: 6.67514
Sterimol/B4: 8.6088	Sterimol/L: 15.754

Surface and Volume Properties
Accessible surface: 621.068	Positive charged surface: 458.946	Negative charged surface: 162.121	Volume: 331.125
Hydrophobic surface: 567.131	Hydrophilic surface: 53.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.