MMsINC Database Search


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MMsINC code: MMs00267915

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5281 kcal/mol

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

Topological Properties
Globularity: 0.113659	Sterimol/B1: 2.5583	Sterimol/B2: 2.86675	Sterimol/B3: 5.54108
Sterimol/B4: 9.08883	Sterimol/L: 17.7854

Surface and Volume Properties
Accessible surface: 662.278	Positive charged surface: 405.536	Negative charged surface: 256.742	Volume: 369.125
Hydrophobic surface: 593.553	Hydrophilic surface: 68.725

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.