MMsINC Database Search


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MMsINC code: MMs01953782

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCCC)c1ccncc1

InChI:

InChI=1/C21H21N5O/c1-3-4-11-26-20-17(13-16-12-14(2)5-6-18(16)23-20)19(25-26)24-21(27)15-7-9-22-10-8-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9125 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.92844	SlogP: 4.60672	Reactive groups: 0

Topological Properties
Globularity: 0.035171	Sterimol/B1: 2.09054	Sterimol/B2: 2.46278	Sterimol/B3: 4.3745
Sterimol/B4: 13.0055	Sterimol/L: 16.9049

Surface and Volume Properties
Accessible surface: 665.66	Positive charged surface: 447.689	Negative charged surface: 206.588	Volume: 353
Hydrophobic surface: 554.599	Hydrophilic surface: 111.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.