MMsINC Database Search


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MMsINC code: MMs01191495

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)c1n(c2c(c1)cc(N)cc2)Cc1ccccc1

InChI:

InChI=1/C23H21N3O/c24-20-11-12-21-19(13-20)14-22(26(21)16-18-9-5-2-6-10-18)23(27)25-15-17-7-3-1-4-8-17/h1-14H,15-16,24H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6073 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.12452	SlogP: 4.7346	Reactive groups: 0

Topological Properties
Globularity: 0.0885439	Sterimol/B1: 3.3346	Sterimol/B2: 4.5656	Sterimol/B3: 5.69984
Sterimol/B4: 7.16192	Sterimol/L: 16.0295

Surface and Volume Properties
Accessible surface: 642.038	Positive charged surface: 372.229	Negative charged surface: 264.119	Volume: 360.25
Hydrophobic surface: 534.157	Hydrophilic surface: 107.881

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.