MMsINC Database Search


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MMsINC code: MMs03514218

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

O(C(=O)C(NC(=O)N1CCC(CC1)Cc1ccccc1)CC(C)C)C

InChI:

InChI=1/C20H30N2O3/c1-15(2)13-18(19(23)25-3)21-20(24)22-11-9-17(10-12-22)14-16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6082 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -4.23746	SlogP: 3.23837	Reactive groups: 0

Topological Properties
Globularity: 0.0726989	Sterimol/B1: 2.02564	Sterimol/B2: 3.42176	Sterimol/B3: 5.63535
Sterimol/B4: 7.83489	Sterimol/L: 17.7095

Surface and Volume Properties
Accessible surface: 652.998	Positive charged surface: 470.449	Negative charged surface: 182.549	Volume: 358.125
Hydrophobic surface: 556.531	Hydrophilic surface: 96.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.