MMsINC Database Search


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MMsINC code: MMs01984297

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H21N3O2/c1-25-16-8-6-15(7-9-16)20(24)23-12-10-14(11-13-23)19-21-17-4-2-3-5-18(17)22-19/h2-9,14H,10-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.334 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.98323	SlogP: 3.5913	Reactive groups: 0

Topological Properties
Globularity: 0.0573181	Sterimol/B1: 2.35891	Sterimol/B2: 3.87566	Sterimol/B3: 3.91854
Sterimol/B4: 7.23082	Sterimol/L: 19.064

Surface and Volume Properties
Accessible surface: 600.452	Positive charged surface: 403.239	Negative charged surface: 197.213	Volume: 328.125
Hydrophobic surface: 519.113	Hydrophilic surface: 81.339

Pharmacophoric Properties
Hydrogen bond donors: 2	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.