MMsINC Database Search


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MMsINC code: MMs01009912

Type: Neutral
Formula: C₂₅H₂₉NO₃

SMILES:

o1cccc1CN(Cc1ccc(cc1)C(C)(C)C)C(=O)COc1ccc(cc1)C

InChI:

InChI=1/C25H29NO3/c1-19-7-13-22(14-8-19)29-18-24(27)26(17-23-6-5-15-28-23)16-20-9-11-21(12-10-20)25(2,3)4/h5-15H,16-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.928 kcal/mol

Physical Properties
Molecular Weight: 391.511 g/mol	logS: -7.28271	SlogP: 6.02612	Reactive groups: 0

Topological Properties
Globularity: 0.0695951	Sterimol/B1: 2.5175	Sterimol/B2: 3.0123	Sterimol/B3: 4.8936
Sterimol/B4: 10.834	Sterimol/L: 19.104

Surface and Volume Properties
Accessible surface: 720.174	Positive charged surface: 423.621	Negative charged surface: 296.553	Volume: 409.75
Hydrophobic surface: 618.547	Hydrophilic surface: 101.627

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

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.