MMsINC Database Search


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MMsINC code: MMs01968420

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C(NCCNC(=O)C(c1ccccc1)c1ccccc1)c1nccnc1

InChI:

InChI=1/C21H20N4O2/c26-20(18-15-22-11-12-23-18)24-13-14-25-21(27)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.199 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -2.81205	SlogP: 2.1547	Reactive groups: 0

Topological Properties
Globularity: 0.0662919	Sterimol/B1: 2.42963	Sterimol/B2: 3.28528	Sterimol/B3: 5.0169
Sterimol/B4: 8.63817	Sterimol/L: 18.8232

Surface and Volume Properties
Accessible surface: 661.606	Positive charged surface: 442.731	Negative charged surface: 218.876	Volume: 351.375
Hydrophobic surface: 545.929	Hydrophilic surface: 115.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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.