MMsINC Database Search


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MMsINC code: MMs00884476

Type: Neutral
Formula: C₂₇H₂₅N₃O₂

SMILES:

O(C)c1cc2C3=NN=C(C3=CN(c2cc1OC)Cc1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C27H25N3O2/c1-17-10-11-20(12-18(17)2)26-22-16-30(15-19-8-6-5-7-9-19)23-14-25(32-4)24(31-3)13-21(23)27(22)29-28-26/h5-14,16H,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.067 kcal/mol

Physical Properties
Molecular Weight: 423.516 g/mol	logS: -7.41425	SlogP: 5.69814	Reactive groups: 0

Topological Properties
Globularity: 0.0525183	Sterimol/B1: 3.23627	Sterimol/B2: 4.57863	Sterimol/B3: 5.60331
Sterimol/B4: 7.75895	Sterimol/L: 17.904

Surface and Volume Properties
Accessible surface: 702.093	Positive charged surface: 447.43	Negative charged surface: 254.663	Volume: 417.875
Hydrophobic surface: 619.8	Hydrophilic surface: 82.293

Pharmacophoric Properties
Hydrogen bond donors: 0	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.