MMsINC Database Search


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MMsINC code: MMs00386628

Type: Neutral
Formula: C₁₅H₂₀N₄O₂

SMILES:

O1CCN(CC1)CC(=O)NCc1nc2c(n1C)cccc2

InChI:

InChI=1/C15H20N4O2/c1-18-13-5-3-2-4-12(13)17-14(18)10-16-15(20)11-19-6-8-21-9-7-19/h2-5H,6-11H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5291 kcal/mol

Physical Properties
Molecular Weight: 288.351 g/mol	logS: -1.86591	SlogP: 1.1473	Reactive groups: 0

Topological Properties
Globularity: 0.0463958	Sterimol/B1: 2.15391	Sterimol/B2: 2.98954	Sterimol/B3: 4.16608
Sterimol/B4: 6.37602	Sterimol/L: 17.1928

Surface and Volume Properties
Accessible surface: 548.864	Positive charged surface: 421.085	Negative charged surface: 127.779	Volume: 282.125
Hydrophobic surface: 463.75	Hydrophilic surface: 85.114

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.