MMsINC Database Search


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MMsINC code: MMs02656320

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(N1CC(CCC1)C(=O)Nc1ccc(cc1)C)c1nccnc1

InChI:

InChI=1/C18H20N4O2/c1-13-4-6-15(7-5-13)21-17(23)14-3-2-10-22(12-14)18(24)16-11-19-8-9-20-16/h4-9,11,14H,2-3,10,12H2,1H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.979 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -1.84087	SlogP: 2.27592	Reactive groups: 0

Topological Properties
Globularity: 0.0201928	Sterimol/B1: 2.81521	Sterimol/B2: 3.15245	Sterimol/B3: 4.074
Sterimol/B4: 5.10285	Sterimol/L: 19.4207

Surface and Volume Properties
Accessible surface: 582.713	Positive charged surface: 423.552	Negative charged surface: 159.16	Volume: 311.75
Hydrophobic surface: 489.778	Hydrophilic surface: 92.935

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.