MMsINC Database Search


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MMsINC code: MMs01803579

Type: Neutral
Formula: C₂₉H₂₈N₂O

SMILES:

O(Cc1nc2c(n1Cc1c3c(ccc1)cccc3)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C29H28N2O/c1-29(2,3)23-15-17-24(18-16-23)32-20-28-30-26-13-6-7-14-27(26)31(28)19-22-11-8-10-21-9-4-5-12-25(21)22/h4-18H,19-20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.746 kcal/mol

Physical Properties
Molecular Weight: 420.556 g/mol	logS: -9.01405	SlogP: 7.6471	Reactive groups: 0

Topological Properties
Globularity: 0.0602067	Sterimol/B1: 3.55525	Sterimol/B2: 3.84255	Sterimol/B3: 4.76947
Sterimol/B4: 7.51358	Sterimol/L: 17.8259

Surface and Volume Properties
Accessible surface: 677.777	Positive charged surface: 399.626	Negative charged surface: 269.083	Volume: 432.75
Hydrophobic surface: 585.005	Hydrophilic surface: 92.772

Pharmacophoric Properties
Hydrogen bond donors: 0	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.