MMsINC Database Search


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MMsINC code: MMs00872945

Type: Neutral
Formula: C₂₁H₃₀N₂O₃

SMILES:

OC=1c2c(NC(=O)C=1CC(=O)N(CCC(C)C)CCC(C)C)cccc2

InChI:

InChI=1/C21H30N2O3/c1-14(2)9-11-23(12-10-15(3)4)19(24)13-17-20(25)16-7-5-6-8-18(16)22-21(17)26/h5-8,14-15H,9-13H2,1-4H3,(H2,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.293 kcal/mol

Physical Properties
Molecular Weight: 358.482 g/mol	logS: -4.9662	SlogP: 4.2187	Reactive groups: 0

Topological Properties
Globularity: 0.102572	Sterimol/B1: 3.17948	Sterimol/B2: 4.02029	Sterimol/B3: 4.46234
Sterimol/B4: 9.50236	Sterimol/L: 16.4161

Surface and Volume Properties
Accessible surface: 657.613	Positive charged surface: 437.879	Negative charged surface: 219.734	Volume: 369
Hydrophobic surface: 468.972	Hydrophilic surface: 188.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.