MMsINC Database Search


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MMsINC code: MMs01287500

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N4O/c26-20(19-9-7-18(8-10-19)17-5-2-1-3-6-17)24-13-15-25(16-14-24)21-22-11-4-12-23-21/h1-12H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.352 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.22659	SlogP: 3.106	Reactive groups: 0

Topological Properties
Globularity: 0.07089	Sterimol/B1: 3.46963	Sterimol/B2: 3.68006	Sterimol/B3: 4.0012
Sterimol/B4: 6.88017	Sterimol/L: 18.4935

Surface and Volume Properties
Accessible surface: 609.829	Positive charged surface: 400.79	Negative charged surface: 198.57	Volume: 341.25
Hydrophobic surface: 542.316	Hydrophilic surface: 67.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.