MMsINC Database Search


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MMsINC code: MMs01183948

Type: Neutral
Formula: C₂₇H₂₃N₃O₂

SMILES:

O1CC(=Cc2c1cccc2)C(=O)N(Cc1nccn1C)c1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C27H23N3O2/c1-29-15-14-28-26(29)18-30(24-12-7-11-21(17-24)20-8-3-2-4-9-20)27(31)23-16-22-10-5-6-13-25(22)32-19-23/h2-17H,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.703 kcal/mol

Physical Properties
Molecular Weight: 421.5 g/mol	logS: -6.48784	SlogP: 5.7219	Reactive groups: 0

Topological Properties
Globularity: 0.0431384	Sterimol/B1: 3.14417	Sterimol/B2: 3.49748	Sterimol/B3: 4.11682
Sterimol/B4: 8.77988	Sterimol/L: 18.4929

Surface and Volume Properties
Accessible surface: 676.798	Positive charged surface: 401.211	Negative charged surface: 264.475	Volume: 408.625
Hydrophobic surface: 615.906	Hydrophilic surface: 60.892

Pharmacophoric Properties
Hydrogen bond donors: 0	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.