MMsINC Database Search


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MMsINC code: MMs02718738

Type: Neutral
Formula: C₂₇H₁₉N₃O₂

SMILES:

o1c2nc-3c(CCc4c-3cccc4)c(c2c(N)c1C(=O)c1ccccc1)-c1ccncc1

InChI:

InChI=1/C27H19N3O2/c28-23-22-21(17-12-14-29-15-13-17)20-11-10-16-6-4-5-9-19(16)24(20)30-27(22)32-26(23)25(31)18-7-2-1-3-8-18/h1-9,12-15H,10-11,28H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.447 kcal/mol

Physical Properties
Molecular Weight: 417.468 g/mol	logS: -8.37895	SlogP: 5.46854	Reactive groups: 0

Topological Properties
Globularity: 0.0338248	Sterimol/B1: 3.23262	Sterimol/B2: 3.6196	Sterimol/B3: 4.88884
Sterimol/B4: 9.28041	Sterimol/L: 17.0629

Surface and Volume Properties
Accessible surface: 664.59	Positive charged surface: 411.113	Negative charged surface: 244.117	Volume: 395.25
Hydrophobic surface: 558.581	Hydrophilic surface: 106.009

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: 0

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Ions/Tautomers related molecules: no related molecules available.