MMsINC Database Search


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MMsINC code: MMs02229623

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O1CCN(CC1)c1nnc(N2CCOCC2)c2c1cc(nc2)-c1ccccc1

InChI:

InChI=1/C21H23N5O2/c1-2-4-16(5-3-1)19-14-17-18(15-22-19)21(26-8-12-28-13-9-26)24-23-20(17)25-6-10-27-11-7-25/h1-5,14-15H,6-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=222.505 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -4.19478	SlogP: 2.365	Reactive groups: 0

Topological Properties
Globularity: 0.0915591	Sterimol/B1: 3.26967	Sterimol/B2: 3.57685	Sterimol/B3: 3.57914
Sterimol/B4: 10.5881	Sterimol/L: 15.5485

Surface and Volume Properties
Accessible surface: 634.825	Positive charged surface: 470.945	Negative charged surface: 151.171	Volume: 362.375
Hydrophobic surface: 551.295	Hydrophilic surface: 83.53

Pharmacophoric Properties
Hydrogen bond donors: 0	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.