MMsINC Database Search


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MMsINC code: MMs01714117

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC(CC)C)Cc1ccc(cc1)C

InChI:

InChI=1/C17H24N2O2/c1-4-13(3)18-17(21)15-9-16(20)19(11-15)10-14-7-5-12(2)6-8-14/h5-8,13,15H,4,9-11H2,1-3H3,(H,18,21)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5544 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.71494	SlogP: 2.52462	Reactive groups: 0

Topological Properties
Globularity: 0.0710825	Sterimol/B1: 2.22295	Sterimol/B2: 3.48934	Sterimol/B3: 3.90638
Sterimol/B4: 7.0103	Sterimol/L: 16.7993

Surface and Volume Properties
Accessible surface: 563.623	Positive charged surface: 385.526	Negative charged surface: 178.097	Volume: 302
Hydrophobic surface: 447.365	Hydrophilic surface: 116.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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.