MMsINC Database Search


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MMsINC code: MMs02650492

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O=C(NCc1ccc(cc1)CNC(=O)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C18H28N2O2/c1-17(2,3)15(21)19-11-13-7-9-14(10-8-13)12-20-16(22)18(4,5)6/h7-10H,11-12H2,1-6H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3291 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -2.90248	SlogP: 3.544	Reactive groups: 0

Topological Properties
Globularity: 0.0515478	Sterimol/B1: 3.16277	Sterimol/B2: 3.59305	Sterimol/B3: 3.76991
Sterimol/B4: 4.44383	Sterimol/L: 19.3408

Surface and Volume Properties
Accessible surface: 623.279	Positive charged surface: 412.743	Negative charged surface: 210.536	Volume: 328.125
Hydrophobic surface: 449.418	Hydrophilic surface: 173.861

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