MMsINC Database Search


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MMsINC code: MMs01747333

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCC)c1ccccc1C

InChI:

InChI=1/C21H20N4O/c1-3-12-25-20-17(13-15-9-5-7-11-18(15)22-20)19(24-25)23-21(26)16-10-6-4-8-14(16)2/h4-11,13H,3,12H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1605 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.67136	SlogP: 4.82162	Reactive groups: 0

Topological Properties
Globularity: 0.0198742	Sterimol/B1: 2.14044	Sterimol/B2: 2.4592	Sterimol/B3: 3.2248
Sterimol/B4: 11.2249	Sterimol/L: 16.935

Surface and Volume Properties
Accessible surface: 628.356	Positive charged surface: 386.254	Negative charged surface: 231.976	Volume: 340
Hydrophobic surface: 548.753	Hydrophilic surface: 79.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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.