MMsINC Database Search


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MMsINC code: MMs01084791

Type: Neutral
Formula: C₂₇H₁₇N₃O₂

SMILES:

O(c1ccc(Nc2c3c4c(ncnc4cc2)-c2c(cccc2)C3=O)cc1)c1ccccc1

InChI:

InChI=1/C27H17N3O2/c31-27-21-9-5-4-8-20(21)26-24-22(28-16-29-26)14-15-23(25(24)27)30-17-10-12-19(13-11-17)32-18-6-2-1-3-7-18/h1-16,30H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.785 kcal/mol

Physical Properties
Molecular Weight: 415.452 g/mol	logS: -8.35994	SlogP: 6.3771	Reactive groups: 0

Topological Properties
Globularity: 0.0948156	Sterimol/B1: 3.30229	Sterimol/B2: 4.63817	Sterimol/B3: 4.77095
Sterimol/B4: 7.726	Sterimol/L: 17.2514

Surface and Volume Properties
Accessible surface: 669.491	Positive charged surface: 389.391	Negative charged surface: 270.344	Volume: 390.125
Hydrophobic surface: 567.854	Hydrophilic surface: 101.637

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.