MMsINC Database Search


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MMsINC code: MMs03810954

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

OC(=O)C(NCCCCC)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H28N2O3/c1-4-5-6-11-19-16(18(22)23)12-17(21)20-15-9-7-14(8-10-15)13(2)3/h7-10,13,16,19H,4-6,11-12H2,1-3H3,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4497 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -4.29545	SlogP: 3.3716	Reactive groups: 0

Topological Properties
Globularity: 0.0551147	Sterimol/B1: 2.28714	Sterimol/B2: 3.35867	Sterimol/B3: 3.98725
Sterimol/B4: 10.4141	Sterimol/L: 17.2148

Surface and Volume Properties
Accessible surface: 646.781	Positive charged surface: 458.295	Negative charged surface: 188.487	Volume: 333.75
Hydrophobic surface: 456.166	Hydrophilic surface: 190.615

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.