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MMsINC code: MMs01000020

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N(CC)c1ccccc1CC)CC

InChI:

InChI=1/C23H26N2O3/c1-4-16-11-7-9-13-19(16)24(5-2)21(26)15-18-17-12-8-10-14-20(17)25(6-3)22(18)23(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5935 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.94669	SlogP: 4.78374	Reactive groups: 0

Topological Properties
Globularity: 0.145814	Sterimol/B1: 3.27392	Sterimol/B2: 4.22222	Sterimol/B3: 4.84305
Sterimol/B4: 8.23062	Sterimol/L: 15.4907

Surface and Volume Properties
Accessible surface: 626.725	Positive charged surface: 398.382	Negative charged surface: 225.006	Volume: 380.5
Hydrophobic surface: 488.5	Hydrophilic surface: 138.225

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01000021
CHEMDIV-ZINC06720689