MMsINC Database Search


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MMsINC code: MMs00996844

Type: Neutral
Formula: C₂₇H₂₁N₃O

SMILES:

O(c1ccc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)cc1)c1ccccc1

InChI:

InChI=1/C27H21N3O/c1-19-8-7-9-20(18-19)26-29-25-13-6-5-12-24(25)27(30-26)28-21-14-16-23(17-15-21)31-22-10-3-2-4-11-22/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)=120.841 kcal/mol

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

Topological Properties
Globularity: 0.0275552	Sterimol/B1: 2.75392	Sterimol/B2: 3.39034	Sterimol/B3: 3.67261
Sterimol/B4: 11.437	Sterimol/L: 17.9666

Surface and Volume Properties
Accessible surface: 696.919	Positive charged surface: 382.542	Negative charged surface: 302.946	Volume: 401.625
Hydrophobic surface: 654.696	Hydrophilic surface: 42.223

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.