MMsINC Database Search


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MMsINC code: MMs00447469

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

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

InChI:

InChI=1/C20H30N2O3/c1-4-15(2)18(19(23)25-3)21-20(24)22-12-10-17(11-13-22)14-16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-14H2,1-3H3,(H,21,24)/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2496 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -3.92401	SlogP: 3.23837	Reactive groups: 0

Topological Properties
Globularity: 0.0915471	Sterimol/B1: 2.56229	Sterimol/B2: 3.64239	Sterimol/B3: 4.68442
Sterimol/B4: 7.99151	Sterimol/L: 16.4865

Surface and Volume Properties
Accessible surface: 637.943	Positive charged surface: 461.78	Negative charged surface: 176.162	Volume: 357.125
Hydrophobic surface: 553.148	Hydrophilic surface: 84.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.