MMsINC Database Search


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MMsINC code: MMs02908591

Type: Neutral
Formula: C₂₉H₂₈N₂

SMILES:

n1c2c(n(Cc3c(C)c(cc(C)c3C)C)c1Cc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C29H28N2/c1-19-16-20(2)22(4)26(21(19)3)18-31-28-15-8-7-14-27(28)30-29(31)17-24-12-9-11-23-10-5-6-13-25(23)24/h5-16H,17-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.043 kcal/mol

Physical Properties
Molecular Weight: 404.557 g/mol	logS: -8.8748	SlogP: 7.32865	Reactive groups: 0

Topological Properties
Globularity: 0.197918	Sterimol/B1: 2.09877	Sterimol/B2: 2.52809	Sterimol/B3: 7.5908
Sterimol/B4: 9.66645	Sterimol/L: 17.1515

Surface and Volume Properties
Accessible surface: 673.43	Positive charged surface: 376.636	Negative charged surface: 287.516	Volume: 420.375
Hydrophobic surface: 654.487	Hydrophilic surface: 18.943

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.