MMsINC Database Search


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MMsINC code: MMs00191390

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1c2cc(ccc2nc1-c1cc(NC(=O)c2cccnc2)c(cc1)C)C

InChI:

InChI=1/C21H17N3O2/c1-13-5-8-17-19(10-13)26-21(24-17)15-7-6-14(2)18(11-15)23-20(25)16-4-3-9-22-12-16/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1335 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.04679	SlogP: 4.75894	Reactive groups: 0

Topological Properties
Globularity: 0.00855135	Sterimol/B1: 2.56501	Sterimol/B2: 2.61616	Sterimol/B3: 4.99925
Sterimol/B4: 6.95175	Sterimol/L: 18.6341

Surface and Volume Properties
Accessible surface: 622.188	Positive charged surface: 382.243	Negative charged surface: 239.945	Volume: 329.375
Hydrophobic surface: 538.599	Hydrophilic surface: 83.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.