MMsINC Database Search


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MMsINC code: MMs03217834

Type: Neutral
Formula: C₂₇H₂₃N₃

SMILES:

n1c2cc(NCc3ccccc3)ccc2cc2c1cc(NCc1ccccc1)cc2

InChI:

InChI=1/C27H23N3/c1-3-7-20(8-4-1)18-28-24-13-11-22-15-23-12-14-25(17-27(23)30-26(22)16-24)29-19-21-9-5-2-6-10-21/h1-17,28-29H,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.845 kcal/mol

Physical Properties
Molecular Weight: 389.502 g/mol	logS: -6.94882	SlogP: 7.145	Reactive groups: 0

Topological Properties
Globularity: 0.0251327	Sterimol/B1: 2.19286	Sterimol/B2: 3.61728	Sterimol/B3: 3.61803
Sterimol/B4: 7.51639	Sterimol/L: 23.1565

Surface and Volume Properties
Accessible surface: 717.554	Positive charged surface: 409.854	Negative charged surface: 297.174	Volume: 398.5
Hydrophobic surface: 656.201	Hydrophilic surface: 61.353

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.