MMsINC Database Search


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MMsINC code: MMs02004517

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCCCC

InChI:

InChI=1/C20H25N3O4/c1-2-3-8-21-20(26)19(25)16-13-23(17-7-5-4-6-15(16)17)14-18(24)22-9-11-27-12-10-22/h4-7,13H,2-3,8-12,14H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5782 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -3.44853	SlogP: 1.8655	Reactive groups: 0

Topological Properties
Globularity: 0.0408	Sterimol/B1: 3.6135	Sterimol/B2: 3.6456	Sterimol/B3: 3.70196
Sterimol/B4: 9.18815	Sterimol/L: 18.2157

Surface and Volume Properties
Accessible surface: 671.387	Positive charged surface: 474.98	Negative charged surface: 191.094	Volume: 359.625
Hydrophobic surface: 527.01	Hydrophilic surface: 144.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.