MMsINC Database Search


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MMsINC code: MMs03110092

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O(C)c1cc(ccc1)-c1nc(NCc2ncc(nc2)C)c2c(n1)cccc2

InChI:

InChI=1/C21H19N5O/c1-14-11-23-16(12-22-14)13-24-21-18-8-3-4-9-19(18)25-20(26-21)15-6-5-7-17(10-15)27-2/h3-12H,13H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.773 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -4.69611	SlogP: 4.28232	Reactive groups: 0

Topological Properties
Globularity: 0.0201613	Sterimol/B1: 3.50306	Sterimol/B2: 3.54887	Sterimol/B3: 3.61293
Sterimol/B4: 9.37679	Sterimol/L: 19.6764

Surface and Volume Properties
Accessible surface: 644.005	Positive charged surface: 436.986	Negative charged surface: 196.906	Volume: 347.25
Hydrophobic surface: 564.989	Hydrophilic surface: 79.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.