MMsINC Database Search


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MMsINC code: MMs00199687

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)N2CCCC2)C(=O)C2C1CCc1[nH]c3c(c12)cccc3

InChI:

InChI=1/C20H21N3O3/c24-16(22-9-3-4-10-22)11-23-19(25)13-7-8-15-17(18(13)20(23)26)12-5-1-2-6-14(12)21-15/h1-2,5-6,13,18,21H,3-4,7-11H2/t13-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7366 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.1011	SlogP: 1.80507	Reactive groups: 0

Topological Properties
Globularity: 0.0910803	Sterimol/B1: 2.37534	Sterimol/B2: 2.9652	Sterimol/B3: 4.33838
Sterimol/B4: 8.62259	Sterimol/L: 15.8978

Surface and Volume Properties
Accessible surface: 584.441	Positive charged surface: 401.1	Negative charged surface: 178.621	Volume: 332.375
Hydrophobic surface: 477.64	Hydrophilic surface: 106.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.