MMsINC Database Search


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MMsINC code: MMs03136402

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O=C(NCc1ccccc1)C(NC(=O)CCCC)C(CC)C

InChI:

InChI=1/C18H28N2O2/c1-4-6-12-16(21)20-17(14(3)5-2)18(22)19-13-15-10-8-7-9-11-15/h7-11,14,17H,4-6,12-13H2,1-3H3,(H,19,22)(H,20,21)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3991 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -4.18912	SlogP: 3.2903	Reactive groups: 0

Topological Properties
Globularity: 0.0898205	Sterimol/B1: 3.06471	Sterimol/B2: 3.7388	Sterimol/B3: 4.68461
Sterimol/B4: 6.38018	Sterimol/L: 18.974

Surface and Volume Properties
Accessible surface: 614.235	Positive charged surface: 426.125	Negative charged surface: 188.11	Volume: 328.375
Hydrophobic surface: 494.077	Hydrophilic surface: 120.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.