MMsINC Database Search


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MMsINC code: MMs01365560

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O=C(NC(C(=O)N1CCCC1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H26N2O2/c1-13(17(22)20-11-5-6-12-20)19-16(21)14-7-9-15(10-8-14)18(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6289 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -4.49676	SlogP: 2.7248	Reactive groups: 0

Topological Properties
Globularity: 0.0390814	Sterimol/B1: 2.33512	Sterimol/B2: 2.81334	Sterimol/B3: 5.02372
Sterimol/B4: 5.24901	Sterimol/L: 17.8471

Surface and Volume Properties
Accessible surface: 578.626	Positive charged surface: 390.859	Negative charged surface: 187.767	Volume: 316.5
Hydrophobic surface: 440.958	Hydrophilic surface: 137.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.