MMsINC Database Search


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MMsINC code: MMs01742084

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C(NCC(=O)n1nc(cc1C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H23N3O2/c1-12-10-13(2)21(20-12)16(22)11-19-17(23)14-6-8-15(9-7-14)18(3,4)5/h6-10H,11H2,1-5H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9443 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -4.68907	SlogP: 2.86764	Reactive groups: 0

Topological Properties
Globularity: 0.0207827	Sterimol/B1: 2.72683	Sterimol/B2: 3.62289	Sterimol/B3: 3.6257
Sterimol/B4: 6.46337	Sterimol/L: 18.8016

Surface and Volume Properties
Accessible surface: 602.936	Positive charged surface: 375.262	Negative charged surface: 227.674	Volume: 321.25
Hydrophobic surface: 460.108	Hydrophilic surface: 142.828

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.