MMsINC Database Search


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MMsINC code: MMs02656292

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(N1CC(CCC1)C(=O)NCc1ccccc1)c1nccnc1

InChI:

InChI=1/C18H20N4O2/c23-17(21-11-14-5-2-1-3-6-14)15-7-4-10-22(13-15)18(24)16-12-19-8-9-20-16/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5531 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -1.31099	SlogP: 1.9116	Reactive groups: 0

Topological Properties
Globularity: 0.0536729	Sterimol/B1: 2.77688	Sterimol/B2: 3.55283	Sterimol/B3: 3.7271
Sterimol/B4: 6.96189	Sterimol/L: 17.3205

Surface and Volume Properties
Accessible surface: 594.472	Positive charged surface: 426.163	Negative charged surface: 168.309	Volume: 312.625
Hydrophobic surface: 491.583	Hydrophilic surface: 102.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.