MMsINC Database Search


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MMsINC code: MMs01521127

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)N2CCC(CC2)C)C(=O)NC12CCCc1c2cccc1

InChI:

InChI=1/C20H25N3O3/c1-14-8-11-22(12-9-14)17(24)13-23-18(25)20(21-19(23)26)10-4-6-15-5-2-3-7-16(15)20/h2-3,5,7,14H,4,6,8-13H2,1H3,(H,21,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.892 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -4.0392	SlogP: 2.33997	Reactive groups: 0

Topological Properties
Globularity: 0.111042	Sterimol/B1: 2.46439	Sterimol/B2: 4.97494	Sterimol/B3: 4.99187
Sterimol/B4: 6.39296	Sterimol/L: 15.923

Surface and Volume Properties
Accessible surface: 598.613	Positive charged surface: 414.796	Negative charged surface: 183.817	Volume: 339.5
Hydrophobic surface: 471.482	Hydrophilic surface: 127.131

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.