MMsINC Database Search


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MMsINC code: MMs01606281

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(c1ccccc1NC(=O)c1cc2nc[nH]c2cc1)c1cc(ccc1)C

InChI:

InChI=1/C21H17N3O2/c1-14-5-4-6-16(11-14)26-20-8-3-2-7-18(20)24-21(25)15-9-10-17-19(12-15)23-13-22-17/h2-13H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.485 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.0312	SlogP: 4.91592	Reactive groups: 0

Topological Properties
Globularity: 0.0510088	Sterimol/B1: 2.44926	Sterimol/B2: 3.00839	Sterimol/B3: 5.72418
Sterimol/B4: 7.56158	Sterimol/L: 18.3279

Surface and Volume Properties
Accessible surface: 611.987	Positive charged surface: 373.427	Negative charged surface: 238.56	Volume: 328.75
Hydrophobic surface: 522.436	Hydrophilic surface: 89.551

Pharmacophoric Properties
Hydrogen bond donors: 3	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.