MMsINC Database Search


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MMsINC code: MMs00998570

Type: Neutral
Formula: C₂₇H₂₁N₃O

SMILES:

O(c1ccc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C)cc1)c1ccccc1

InChI:

InChI=1/C27H21N3O/c1-19-11-13-20(14-12-19)26-29-25-10-6-5-9-24(25)27(30-26)28-21-15-17-23(18-16-21)31-22-7-3-2-4-8-22/h2-18H,1H3,(H,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.181 kcal/mol

Physical Properties
Molecular Weight: 403.485 g/mol	logS: -9.00829	SlogP: 7.14112	Reactive groups: 0

Topological Properties
Globularity: 0.0276888	Sterimol/B1: 1.969	Sterimol/B2: 3.3996	Sterimol/B3: 3.5217
Sterimol/B4: 13.1306	Sterimol/L: 17.5662

Surface and Volume Properties
Accessible surface: 696.615	Positive charged surface: 382.365	Negative charged surface: 303.592	Volume: 403.75
Hydrophobic surface: 655.312	Hydrophilic surface: 41.303

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: 0

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Ions/Tautomers related molecules: no related molecules available.