MMsINC Database Search


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MMsINC code: MMs01248735

Type: Neutral
Formula: C₁₈H₃₀N₂O₂

SMILES:

OC(CCCC)(CCCC)C(=O)NNc1ccc(cc1C)C

InChI:

InChI=1/C18H30N2O2/c1-5-7-11-18(22,12-8-6-2)17(21)20-19-16-10-9-14(3)13-15(16)4/h9-10,13,19,22H,5-8,11-12H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.247 kcal/mol

Physical Properties
Molecular Weight: 306.45 g/mol	logS: -4.83495	SlogP: 3.85804	Reactive groups: 0

Topological Properties
Globularity: 0.0851649	Sterimol/B1: 2.45978	Sterimol/B2: 3.44949	Sterimol/B3: 4.5738
Sterimol/B4: 8.67151	Sterimol/L: 18.2085

Surface and Volume Properties
Accessible surface: 617.794	Positive charged surface: 430.132	Negative charged surface: 187.662	Volume: 333.5
Hydrophobic surface: 506.648	Hydrophilic surface: 111.146

Pharmacophoric Properties
Hydrogen bond donors: 3	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.