MMsINC Database Search


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MMsINC code: MMs00852115

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(C(c2c1cccc2)C(=O)NCc1cccnc1)C1CCCC1

InChI:

InChI=1/C20H21N3O2/c24-19(22-13-14-6-5-11-21-12-14)18-16-9-3-4-10-17(16)20(25)23(18)15-7-1-2-8-15/h3-6,9-12,15,18H,1-2,7-8,13H2,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3057 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.18567	SlogP: 3.1994	Reactive groups: 0

Topological Properties
Globularity: 0.0703177	Sterimol/B1: 3.08453	Sterimol/B2: 3.22311	Sterimol/B3: 3.68947
Sterimol/B4: 8.13201	Sterimol/L: 16.6201

Surface and Volume Properties
Accessible surface: 586.505	Positive charged surface: 399.221	Negative charged surface: 187.285	Volume: 327.25
Hydrophobic surface: 523.725	Hydrophilic surface: 62.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.