MMsINC Database Search


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MMsINC code: MMs01005986

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(NCc1ccccc1)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.451 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -4.75626	SlogP: 4.1313	Reactive groups: 0

Topological Properties
Globularity: 0.0753046	Sterimol/B1: 2.32284	Sterimol/B2: 3.45248	Sterimol/B3: 4.95467
Sterimol/B4: 7.23761	Sterimol/L: 19.8788

Surface and Volume Properties
Accessible surface: 655.493	Positive charged surface: 391.741	Negative charged surface: 257.665	Volume: 352
Hydrophobic surface: 539.564	Hydrophilic surface: 115.929

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.