MMsINC Database Search


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MMsINC code: MMs01824949

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1ccccc1)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3

InChI:

InChI=1/C21H21N5O/c1-13(2)12-26-19(22)17(21(27)23-14-8-4-3-5-9-14)18-20(26)25-16-11-7-6-10-15(16)24-18/h3-11,13H,12,22H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.891 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.27929	SlogP: 4.3414	Reactive groups: 0

Topological Properties
Globularity: 0.0676867	Sterimol/B1: 2.45614	Sterimol/B2: 4.4541	Sterimol/B3: 4.83158
Sterimol/B4: 9.22155	Sterimol/L: 15.8126

Surface and Volume Properties
Accessible surface: 631.31	Positive charged surface: 384.577	Negative charged surface: 246.733	Volume: 351
Hydrophobic surface: 480.31	Hydrophilic surface: 151

Pharmacophoric Properties
Hydrogen bond donors: 2	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.