MMsINC Database Search


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MMsINC code: MMs00721987

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)CCCC)ccc1)CC(C)C

InChI:

InChI=1/C16H24N2O2/c1-4-5-9-15(19)17-13-7-6-8-14(11-13)18-16(20)10-12(2)3/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4028 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -4.2682	SlogP: 3.7999	Reactive groups: 0

Topological Properties
Globularity: 0.0370716	Sterimol/B1: 2.84365	Sterimol/B2: 3.05421	Sterimol/B3: 3.90494
Sterimol/B4: 7.36376	Sterimol/L: 18.1372

Surface and Volume Properties
Accessible surface: 579.156	Positive charged surface: 414.84	Negative charged surface: 164.315	Volume: 291.5
Hydrophobic surface: 440.267	Hydrophilic surface: 138.889

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.