MMsINC Database Search


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MMsINC code: MMs03902575

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NC(C(C)C)C(=O)NCc1ccncc1)c1ccccc1

InChI:

InChI=1/C18H21N3O2/c1-13(2)16(21-17(22)15-6-4-3-5-7-15)18(23)20-12-14-8-10-19-11-9-14/h3-11,13,16H,12H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.656 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.94409	SlogP: 2.4188	Reactive groups: 0

Topological Properties
Globularity: 0.0822159	Sterimol/B1: 2.49098	Sterimol/B2: 3.31063	Sterimol/B3: 4.0818
Sterimol/B4: 6.46357	Sterimol/L: 17.8474

Surface and Volume Properties
Accessible surface: 581.294	Positive charged surface: 377.672	Negative charged surface: 203.622	Volume: 314.625
Hydrophobic surface: 467.027	Hydrophilic surface: 114.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.