MMsINC Database Search


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MMsINC code: MMs00069885

Type: Neutral
Formula: C₂₃H₂₈N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6167 kcal/mol

Physical Properties
Molecular Weight: 348.49 g/mol	logS: -5.9331	SlogP: 4.82874	Reactive groups: 0

Topological Properties
Globularity: 0.0669389	Sterimol/B1: 2.7988	Sterimol/B2: 2.9529	Sterimol/B3: 5.43697
Sterimol/B4: 7.96215	Sterimol/L: 18.8988

Surface and Volume Properties
Accessible surface: 677.366	Positive charged surface: 439.901	Negative charged surface: 232.459	Volume: 373.125
Hydrophobic surface: 537.802	Hydrophilic surface: 139.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.