MMsINC Database Search


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MMsINC code: MMs00423315

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C(N1CCC(NC(=O)C)(CC1)c1ccccc1)CCC1CCCC1

InChI:

InChI=1/C21H30N2O2/c1-17(24)22-21(19-9-3-2-4-10-19)13-15-23(16-14-21)20(25)12-11-18-7-5-6-8-18/h2-4,9-10,18H,5-8,11-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9253 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.84052	SlogP: 3.9223	Reactive groups: 0

Topological Properties
Globularity: 0.0835871	Sterimol/B1: 2.18661	Sterimol/B2: 2.51818	Sterimol/B3: 6.02654
Sterimol/B4: 8.77066	Sterimol/L: 17.9272

Surface and Volume Properties
Accessible surface: 627.225	Positive charged surface: 447.622	Negative charged surface: 179.603	Volume: 356.5
Hydrophobic surface: 572.575	Hydrophilic surface: 54.65

Pharmacophoric Properties
Hydrogen bond donors: 1	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.