MMsINC Database Search


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MMsINC code: MMs03645830

Type: Neutral
Formula: C₂₇H₂₃N₃O

SMILES:

O(c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C27H23N3O/c1-18(2)19-8-10-20(11-9-19)24-16-26(30-27(29)25(24)17-28)21-12-14-23(15-13-21)31-22-6-4-3-5-7-22/h3-16,18H,1-2H3,(H2,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.277 kcal/mol

Physical Properties
Molecular Weight: 405.501 g/mol	logS: -8.61844	SlogP: 6.78518	Reactive groups: 0

Topological Properties
Globularity: 0.0408954	Sterimol/B1: 2.85499	Sterimol/B2: 3.19089	Sterimol/B3: 4.55201
Sterimol/B4: 9.16343	Sterimol/L: 19.7351

Surface and Volume Properties
Accessible surface: 721.406	Positive charged surface: 412.101	Negative charged surface: 299.618	Volume: 409.875
Hydrophobic surface: 545.658	Hydrophilic surface: 175.748

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