MMsINC Database Search


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MMsINC code: MMs00093480

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

Oc1ccc(NC(=O)C2CCCCC2)cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H21N3O2/c24-18-11-10-14(21-20(25)13-6-2-1-3-7-13)12-15(18)19-22-16-8-4-5-9-17(16)23-19/h4-5,8-13,24H,1-3,6-7H2,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2944 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.1849	SlogP: 4.4543	Reactive groups: 0

Topological Properties
Globularity: 0.0362252	Sterimol/B1: 3.48223	Sterimol/B2: 3.65347	Sterimol/B3: 3.79876
Sterimol/B4: 8.63422	Sterimol/L: 17.2065

Surface and Volume Properties
Accessible surface: 601.536	Positive charged surface: 399.943	Negative charged surface: 201.593	Volume: 325.625
Hydrophobic surface: 503.285	Hydrophilic surface: 98.251

Pharmacophoric Properties
Hydrogen bond donors: 4	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.