MMsINC Database Search


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MMsINC code: MMs01859523

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCCC)c1cccnc1

InChI:

InChI=1/C20H19N5O/c1-2-3-11-25-19-16(12-14-7-4-5-9-17(14)22-19)18(24-25)23-20(26)15-8-6-10-21-13-15/h4-10,12-13H,2-3,11H2,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6361 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.45452	SlogP: 4.2983	Reactive groups: 0

Topological Properties
Globularity: 0.0321027	Sterimol/B1: 2.11532	Sterimol/B2: 2.29186	Sterimol/B3: 4.33896
Sterimol/B4: 12.0599	Sterimol/L: 16.1698

Surface and Volume Properties
Accessible surface: 637.788	Positive charged surface: 421.418	Negative charged surface: 204.987	Volume: 337
Hydrophobic surface: 526.149	Hydrophilic surface: 111.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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.