MMsINC Database Search


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MMsINC code: MMs02957656

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CC)c1ccc(cc1)CNC(=O)C(n1nc(c2c1cccc2)C)C

InChI:

InChI=1/C20H23N3O2/c1-4-25-17-11-9-16(10-12-17)13-21-20(24)15(3)23-19-8-6-5-7-18(19)14(2)22-23/h5-12,15H,4,13H2,1-3H3,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1961 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.52027	SlogP: 3.98272	Reactive groups: 0

Topological Properties
Globularity: 0.0399664	Sterimol/B1: 3.97741	Sterimol/B2: 3.99568	Sterimol/B3: 4.61798
Sterimol/B4: 5.60517	Sterimol/L: 19.6678

Surface and Volume Properties
Accessible surface: 652.072	Positive charged surface: 413.663	Negative charged surface: 232.945	Volume: 343
Hydrophobic surface: 553.568	Hydrophilic surface: 98.504

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.