MMsINC Database Search


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MMsINC code: MMs01692185

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

OC(=O)c1cc2nc3c4c(n(c3nc2cc1)CCN(CC)CC)cccc4

InChI:

InChI=1/C21H22N4O2/c1-3-24(4-2)11-12-25-18-8-6-5-7-15(18)19-20(25)23-16-10-9-14(21(26)27)13-17(16)22-19/h5-10,13H,3-4,11-12H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.349 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.9148	SlogP: 4.0441	Reactive groups: 0

Topological Properties
Globularity: 0.0537576	Sterimol/B1: 2.37181	Sterimol/B2: 4.86062	Sterimol/B3: 5.64461
Sterimol/B4: 7.59274	Sterimol/L: 16.7738

Surface and Volume Properties
Accessible surface: 634.094	Positive charged surface: 406.189	Negative charged surface: 222.77	Volume: 355.125
Hydrophobic surface: 453.955	Hydrophilic surface: 180.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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.