MMsINC Database Search


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MMsINC code: MMs00999280

Type: Neutral
Formula: C₂₇H₁₉N₃O₂

SMILES:

O=C(c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C27H19N3O2/c31-25(18-6-2-1-3-7-18)19-10-12-21(13-11-19)27(32)28-22-16-14-20(15-17-22)26-29-23-8-4-5-9-24(23)30-26/h1-17H,(H,28,32)(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.794 kcal/mol

Physical Properties
Molecular Weight: 417.468 g/mol	logS: -8.53304	SlogP: 5.7132	Reactive groups: 0

Topological Properties
Globularity: 0.0134076	Sterimol/B1: 2.3299	Sterimol/B2: 2.77515	Sterimol/B3: 3.60351
Sterimol/B4: 6.91098	Sterimol/L: 24.2324

Surface and Volume Properties
Accessible surface: 712.89	Positive charged surface: 377.47	Negative charged surface: 335.419	Volume: 400
Hydrophobic surface: 607.521	Hydrophilic surface: 105.369

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.