MMsINC Database Search


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MMsINC code: MMs02612836

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N1CCC(CC1)c1c2c([nH]c1)cccc2)c1ccccc1N

InChI:

InChI=1/C20H21N3O/c21-18-7-3-1-6-16(18)20(24)23-11-9-14(10-12-23)17-13-22-19-8-4-2-5-15(17)19/h1-8,13-14,22H,9-12,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8714 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.69211	SlogP: 3.7699	Reactive groups: 0

Topological Properties
Globularity: 0.10082	Sterimol/B1: 2.65427	Sterimol/B2: 3.68793	Sterimol/B3: 4.73697
Sterimol/B4: 5.79399	Sterimol/L: 16.9217

Surface and Volume Properties
Accessible surface: 572.595	Positive charged surface: 361.817	Negative charged surface: 206.632	Volume: 318.625
Hydrophobic surface: 454.256	Hydrophilic surface: 118.339

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.