MMsINC Database Search


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MMsINC code: MMs00267916

Type: Neutral
Formula: C₂₄H₂₅NO₂

SMILES:

Oc1c(C)c(ccc1C(CC(=O)NCc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C24H25NO2/c1-17-13-14-21(24(27)18(17)2)22(20-11-7-4-8-12-20)15-23(26)25-16-19-9-5-3-6-10-19/h3-14,22,27H,15-16H2,1-2H3,(H,25,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7596 kcal/mol

Physical Properties
Molecular Weight: 359.469 g/mol	logS: -5.1572	SlogP: 5.11384	Reactive groups: 0

Topological Properties
Globularity: 0.114205	Sterimol/B1: 2.71857	Sterimol/B2: 2.83569	Sterimol/B3: 5.58449
Sterimol/B4: 9.02347	Sterimol/L: 17.7095

Surface and Volume Properties
Accessible surface: 663.891	Positive charged surface: 407.796	Negative charged surface: 256.094	Volume: 370.75
Hydrophobic surface: 592.922	Hydrophilic surface: 70.969

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

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Ions/Tautomers related molecules: no related molecules available.