MMsINC Database Search


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MMsINC code: MMs03248414

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)C(n1nnc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C21H19N3O/c1-25-18-13-11-17(12-14-18)21(15-16-7-3-2-4-8-16)24-20-10-6-5-9-19(20)22-23-24/h2-14,21H,15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9908 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.69832	SlogP: 4.36747	Reactive groups: 0

Topological Properties
Globularity: 0.152726	Sterimol/B1: 3.28461	Sterimol/B2: 4.76058	Sterimol/B3: 5.09309
Sterimol/B4: 5.84781	Sterimol/L: 15.9947

Surface and Volume Properties
Accessible surface: 579.928	Positive charged surface: 347.043	Negative charged surface: 232.886	Volume: 331.125
Hydrophobic surface: 531.554	Hydrophilic surface: 48.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.