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MMsINC code: MMs02582456

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(c1cc2c(NC(C)=C(CN(CCCC)CC)C2=O)cc1)c1ccccc1

InChI:

InChI=1/C23H28N2O2/c1-4-6-14-25(5-2)16-21-17(3)24-22-13-12-19(15-20(22)23(21)26)27-18-10-8-7-9-11-18/h7-13,15H,4-6,14,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.169 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -5.27542	SlogP: 5.4831	Reactive groups: 1

Topological Properties
Globularity: 0.194345	Sterimol/B1: 2.16118	Sterimol/B2: 2.4828	Sterimol/B3: 7.94642
Sterimol/B4: 8.47831	Sterimol/L: 15.9565

Surface and Volume Properties
Accessible surface: 674.04	Positive charged surface: 447.469	Negative charged surface: 226.571	Volume: 378.25
Hydrophobic surface: 581.019	Hydrophilic surface: 93.021

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

MMs02582457
OTAVA-ZINC03980101