MMsINC Database Search


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MMsINC code: MMs03162483

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C(NC1CCCCC1C)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H24N2O2/c1-12-7-9-14(10-8-12)11-18-16(20)17(21)19-15-6-4-3-5-13(15)2/h7-10,13,15H,3-6,11H2,1-2H3,(H,18,20)(H,19,21)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2763 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.85041	SlogP: 2.57252	Reactive groups: 0

Topological Properties
Globularity: 0.0490161	Sterimol/B1: 2.53705	Sterimol/B2: 3.65792	Sterimol/B3: 4.86568
Sterimol/B4: 5.21567	Sterimol/L: 18.2743

Surface and Volume Properties
Accessible surface: 584.176	Positive charged surface: 391.449	Negative charged surface: 192.727	Volume: 299.25
Hydrophobic surface: 469.025	Hydrophilic surface: 115.151

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.