MMsINC Database Search


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MMsINC code: MMs00447596

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3023 kcal/mol

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

Topological Properties
Globularity: 0.136107	Sterimol/B1: 2.35775	Sterimol/B2: 4.25738	Sterimol/B3: 5.18305
Sterimol/B4: 8.79985	Sterimol/L: 16.3808

Surface and Volume Properties
Accessible surface: 652.983	Positive charged surface: 471.694	Negative charged surface: 181.289	Volume: 358.75
Hydrophobic surface: 557.107	Hydrophilic surface: 95.876

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.