MMsINC Database Search


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MMsINC code: MMs01765097

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1C)c1cccc(C)c1C)cc(cc2)C

InChI:

InChI=1/C27H26N2O2/c1-17-12-13-24-21(14-17)15-22(26(30)28-24)16-29(25-11-7-9-18(2)20(25)4)27(31)23-10-6-5-8-19(23)3/h5-15H,16H2,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.82 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.46535	SlogP: 5.60278	Reactive groups: 0

Topological Properties
Globularity: 0.151032	Sterimol/B1: 4.17834	Sterimol/B2: 4.21301	Sterimol/B3: 5.16648
Sterimol/B4: 6.4055	Sterimol/L: 16.8466

Surface and Volume Properties
Accessible surface: 663.434	Positive charged surface: 409.661	Negative charged surface: 253.773	Volume: 413.125
Hydrophobic surface: 597.072	Hydrophilic surface: 66.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.