MMsINC Database Search


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MMsINC code: MMs01217088

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)N(Cc1n(ccc1)Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C25H30N2O3/c1-25(2,3)27(24(28)22-14-13-21(29-4)16-23(22)30-5)18-20-12-9-15-26(20)17-19-10-7-6-8-11-19/h6-16H,17-18H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=340.124 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -4.53336	SlogP: 5.5273	Reactive groups: 0

Topological Properties
Globularity: 0.0804614	Sterimol/B1: 2.87385	Sterimol/B2: 3.47068	Sterimol/B3: 4.97318
Sterimol/B4: 7.28817	Sterimol/L: 18.0773

Surface and Volume Properties
Accessible surface: 658.615	Positive charged surface: 457.572	Negative charged surface: 201.043	Volume: 410.625
Hydrophobic surface: 562.28	Hydrophilic surface: 96.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.