MMsINC Database Search


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MMsINC code: MMs02347216

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C(CC)C)ccc1C)C(CC)C

InChI:

InChI=1/C17H26N2O2/c1-6-11(3)16(20)18-14-9-8-13(5)15(10-14)19-17(21)12(4)7-2/h8-12H,6-7H2,1-5H3,(H,18,20)(H,19,21)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4381 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -3.80177	SlogP: 3.96422	Reactive groups: 0

Topological Properties
Globularity: 0.0438511	Sterimol/B1: 2.53922	Sterimol/B2: 3.7517	Sterimol/B3: 4.52344
Sterimol/B4: 7.42117	Sterimol/L: 16.9268

Surface and Volume Properties
Accessible surface: 587.158	Positive charged surface: 394.775	Negative charged surface: 192.382	Volume: 306.5
Hydrophobic surface: 440.72	Hydrophilic surface: 146.438

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.