MMsINC Database Search


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MMsINC code: MMs01339771

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC(=O)Nc1ccccc1C(CC)C)c1ncnc2c1cccc2

InChI:

InChI=1/C20H21N3O2/c1-3-14(2)15-8-4-7-11-18(15)23-19(24)12-25-20-16-9-5-6-10-17(16)21-13-22-20/h4-11,13-14H,3,12H2,1-2H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0673 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.19862	SlogP: 4.1608	Reactive groups: 0

Topological Properties
Globularity: 0.0301921	Sterimol/B1: 2.59757	Sterimol/B2: 2.71334	Sterimol/B3: 4.42797
Sterimol/B4: 8.66757	Sterimol/L: 17.1153

Surface and Volume Properties
Accessible surface: 622.001	Positive charged surface: 397.679	Negative charged surface: 218.915	Volume: 334.75
Hydrophobic surface: 471.221	Hydrophilic surface: 150.78

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.