MMsINC Database Search


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MMsINC code: MMs02615477

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(Cc1ccccc1)CCn1ncc(c1)-c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H19N3O/c1-2-6-17(7-3-1)16-25-13-12-24-15-19(14-22-24)21-11-10-18-8-4-5-9-20(18)23-21/h1-11,14-15H,12-13,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6983 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.60919	SlogP: 4.8479	Reactive groups: 0

Topological Properties
Globularity: 0.0164425	Sterimol/B1: 3.06503	Sterimol/B2: 3.61664	Sterimol/B3: 3.80052
Sterimol/B4: 5.97958	Sterimol/L: 21.1914

Surface and Volume Properties
Accessible surface: 644.206	Positive charged surface: 392.663	Negative charged surface: 245.552	Volume: 333.75
Hydrophobic surface: 579.991	Hydrophilic surface: 64.215

Pharmacophoric Properties
Hydrogen bond donors: 0	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.