MMsINC Database Search


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MMsINC code: MMs00094710

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

o1cccc1C1CC(=O)c2c(nc(nc2)NC(=O)Cc2ccccc2)C1

InChI:

InChI=1/C20H17N3O3/c24-17-11-14(18-7-4-8-26-18)10-16-15(17)12-21-20(22-16)23-19(25)9-13-5-2-1-3-6-13/h1-8,12,14H,9-11H2,(H,21,22,23,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5779 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.90006	SlogP: 3.16344	Reactive groups: 0

Topological Properties
Globularity: 0.0388638	Sterimol/B1: 3.60811	Sterimol/B2: 3.72717	Sterimol/B3: 4.42812
Sterimol/B4: 4.49287	Sterimol/L: 20.0358

Surface and Volume Properties
Accessible surface: 611.711	Positive charged surface: 375.041	Negative charged surface: 236.67	Volume: 324
Hydrophobic surface: 494.41	Hydrophilic surface: 117.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.