MMsINC Database Search


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MMsINC code: MMs02353998

Type: Neutral
Formula: C₂₅H₃₃NO₂

SMILES:

O(C(Cc1ccccc1)(C(CN(C)C)C)c1ccccc1)C(=O)CC=C(C)C

InChI:

InChI=1/C25H33NO2/c1-20(2)16-17-24(27)28-25(21(3)19-26(4)5,23-14-10-7-11-15-23)18-22-12-8-6-9-13-22/h6-16,21H,17-19H2,1-5H3/t21-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=227.686 kcal/mol

Physical Properties
Molecular Weight: 379.544 g/mol	logS: -5.24981	SlogP: 5.53327	Reactive groups: 1

Topological Properties
Globularity: 0.281886	Sterimol/B1: 3.28199	Sterimol/B2: 5.95791	Sterimol/B3: 6.32287
Sterimol/B4: 6.96719	Sterimol/L: 15.197

Surface and Volume Properties
Accessible surface: 653.571	Positive charged surface: 459.861	Negative charged surface: 193.711	Volume: 404.25
Hydrophobic surface: 630.742	Hydrophilic surface: 22.829

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

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

MMs02353999
NCID-ZINC01731148