MMsINC Database Search


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MMsINC code: MMs03438453

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NCc1ccc(cc1)CNC(=O)C(C)C)C(C)C

InChI:

InChI=1/C16H24N2O2/c1-11(2)15(19)17-9-13-5-7-14(8-6-13)10-18-16(20)12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3872 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.49894	SlogP: 2.7638	Reactive groups: 0

Topological Properties
Globularity: 0.0440614	Sterimol/B1: 3.27368	Sterimol/B2: 3.62333	Sterimol/B3: 3.62678
Sterimol/B4: 3.9212	Sterimol/L: 19.3192

Surface and Volume Properties
Accessible surface: 588.794	Positive charged surface: 397.622	Negative charged surface: 191.172	Volume: 294.875
Hydrophobic surface: 421.398	Hydrophilic surface: 167.396

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.