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MMsINC code: MMs02582425

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(CN(Cc3ccccc3)CC)C2=O)cc1

InChI:

InChI=1/C27H28N2O2/c1-3-29(17-21-10-6-4-7-11-21)18-25-20(2)28-26-15-14-23(16-24(26)27(25)30)31-19-22-12-8-5-9-13-22/h4-16H,3,17-19H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.149 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -6.03469	SlogP: 6.2027	Reactive groups: 1

Topological Properties
Globularity: 0.102237	Sterimol/B1: 2.20537	Sterimol/B2: 5.59787	Sterimol/B3: 6.08283
Sterimol/B4: 7.33619	Sterimol/L: 19.821

Surface and Volume Properties
Accessible surface: 734.315	Positive charged surface: 445.285	Negative charged surface: 289.03	Volume: 420.875
Hydrophobic surface: 654.9	Hydrophilic surface: 79.415

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules

MMs02582426
OTAVA-ZINC03970571