MMsINC Database Search


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MMsINC code: MMs01890914

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(C(=O)C=1C(n2c3c(nc2NC=1C)cccc3)c1ccncc1)CCOC

InChI:

InChI=1/C20H20N4O3/c1-13-17(19(25)27-12-11-26-2)18(14-7-9-21-10-8-14)24-16-6-4-3-5-15(16)23-20(24)22-13/h3-10,18H,11-12H2,1-2H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0254 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -3.89452	SlogP: 3.0053	Reactive groups: 0

Topological Properties
Globularity: 0.114102	Sterimol/B1: 2.519	Sterimol/B2: 4.29991	Sterimol/B3: 4.82703
Sterimol/B4: 9.04967	Sterimol/L: 17.289

Surface and Volume Properties
Accessible surface: 610.772	Positive charged surface: 440.201	Negative charged surface: 170.571	Volume: 342.75
Hydrophobic surface: 506.562	Hydrophilic surface: 104.21

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.