MMsINC Database Search


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MMsINC code: MMs00468742

Type: Neutral
Formula: C₂₃H₂₉NO₂

SMILES:

OC=1C=2C3CCC(C=2N(C(=O)C=1CCCC)c1ccccc1)(C)C3(C)C

InChI:

InChI=1/C23H29NO2/c1-5-6-12-16-19(25)18-17-13-14-23(4,22(17,2)3)20(18)24(21(16)26)15-10-8-7-9-11-15/h7-11,17,25H,5-6,12-14H2,1-4H3/t17-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.681 kcal/mol

Physical Properties
Molecular Weight: 351.49 g/mol	logS: -5.9149	SlogP: 5.7457	Reactive groups: 0

Topological Properties
Globularity: 0.154822	Sterimol/B1: 2.97676	Sterimol/B2: 4.83748	Sterimol/B3: 5.24117
Sterimol/B4: 6.75671	Sterimol/L: 15.1273

Surface and Volume Properties
Accessible surface: 601.109	Positive charged surface: 399.959	Negative charged surface: 201.15	Volume: 362.625
Hydrophobic surface: 480.619	Hydrophilic surface: 120.49

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.