MMsINC Database Search


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MMsINC code: MMs01249516

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O=C(NCC=C)c1c2nc3c(nc2n(c1N)C1CCCCC1)cccc3

InChI:

InChI=1/C20H23N5O/c1-2-12-22-20(26)16-17-19(24-15-11-7-6-10-14(15)23-17)25(18(16)21)13-8-4-3-5-9-13/h2,6-7,10-11,13H,1,3-5,8-9,12,21H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6395 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -4.69205	SlogP: 3.6832	Reactive groups: 0

Topological Properties
Globularity: 0.0898671	Sterimol/B1: 2.35766	Sterimol/B2: 2.8586	Sterimol/B3: 4.97195
Sterimol/B4: 11.1194	Sterimol/L: 15.6794

Surface and Volume Properties
Accessible surface: 637.243	Positive charged surface: 413.079	Negative charged surface: 224.164	Volume: 345.125
Hydrophobic surface: 458.161	Hydrophilic surface: 179.082

Pharmacophoric Properties
Hydrogen bond donors: 2	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.