MMsINC Database Search


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MMsINC code: MMs03544124

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(c1ccc(cc1)C(=O)NCc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C21H17N3O2/c25-21(22-14-20-23-18-8-4-5-9-19(18)24-20)15-10-12-17(13-11-15)26-16-6-2-1-3-7-16/h1-13H,14H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6149 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.33314	SlogP: 4.5516	Reactive groups: 0

Topological Properties
Globularity: 0.0580966	Sterimol/B1: 2.53759	Sterimol/B2: 2.91025	Sterimol/B3: 4.99998
Sterimol/B4: 7.05258	Sterimol/L: 19.0841

Surface and Volume Properties
Accessible surface: 625.159	Positive charged surface: 356.651	Negative charged surface: 268.508	Volume: 329.125
Hydrophobic surface: 528.565	Hydrophilic surface: 96.594

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.