MMsINC Database Search


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MMsINC code: MMs03143355

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)C)c1cc(nc2c1cc(cc2)C)-c1ccncc1

InChI:

InChI=1/C23H19N3O/c1-15-3-6-18(7-4-15)25-23(27)20-14-22(17-9-11-24-12-10-17)26-21-8-5-16(2)13-19(20)21/h3-14H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.623 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.02829	SlogP: 5.16594	Reactive groups: 0

Topological Properties
Globularity: 0.0189776	Sterimol/B1: 2.75347	Sterimol/B2: 3.07984	Sterimol/B3: 6.22119
Sterimol/B4: 8.25088	Sterimol/L: 17.2466

Surface and Volume Properties
Accessible surface: 631.906	Positive charged surface: 384.531	Negative charged surface: 237.496	Volume: 351.75
Hydrophobic surface: 568.361	Hydrophilic surface: 63.545

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.