MMsINC Database Search


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MMsINC code: MMs00992362

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(C)c1cc(NC(=O)Cn2nc3CCCCCc3c2)ccc1

InChI:

InChI=1/C18H21N3O2/c1-13(22)14-7-5-8-16(10-14)19-18(23)12-21-11-15-6-3-2-4-9-17(15)20-21/h5,7-8,10-11H,2-4,6,9,12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6231 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.62766	SlogP: 3.25964	Reactive groups: 0

Topological Properties
Globularity: 0.0337983	Sterimol/B1: 2.56374	Sterimol/B2: 3.27005	Sterimol/B3: 3.64597
Sterimol/B4: 7.49109	Sterimol/L: 16.5021

Surface and Volume Properties
Accessible surface: 585.186	Positive charged surface: 404.114	Negative charged surface: 181.072	Volume: 309.25
Hydrophobic surface: 474.606	Hydrophilic surface: 110.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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.