MMsINC Database Search


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MMsINC code: MMs00461311

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

O(CCCCCCC(C)C)c1ccc(cc1)C1(NC(=O)N(C)C1=O)C

InChI:

InChI=1/C20H30N2O3/c1-15(2)9-7-5-6-8-14-25-17-12-10-16(11-13-17)20(3)18(23)22(4)19(24)21-20/h10-13,15H,5-9,14H2,1-4H3,(H,21,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4491 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -5.80028	SlogP: 4.3802	Reactive groups: 0

Topological Properties
Globularity: 0.0335906	Sterimol/B1: 2.80511	Sterimol/B2: 3.78726	Sterimol/B3: 5.12363
Sterimol/B4: 5.74975	Sterimol/L: 21.4038

Surface and Volume Properties
Accessible surface: 673.668	Positive charged surface: 482.052	Negative charged surface: 191.616	Volume: 359.75
Hydrophobic surface: 520.84	Hydrophilic surface: 152.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.