MMsINC Database Search


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MMsINC code: MMs01195164

Type: Neutral
Formula: C₂₅H₃₂N₂O₃

SMILES:

O(CC)c1c2cc(n(c2ccc1)Cc1ccc(cc1)C(C)(C)C)C(=O)NCCOC

InChI:

InChI=1/C25H32N2O3/c1-6-30-23-9-7-8-21-20(23)16-22(24(28)26-14-15-29-5)27(21)17-18-10-12-19(13-11-18)25(2,3)4/h7-13,16H,6,14-15,17H2,1-5H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.07 kcal/mol

Physical Properties
Molecular Weight: 408.542 g/mol	logS: -6.17555	SlogP: 5.0284	Reactive groups: 0

Topological Properties
Globularity: 0.134185	Sterimol/B1: 2.61983	Sterimol/B2: 5.90815	Sterimol/B3: 6.04762
Sterimol/B4: 6.95108	Sterimol/L: 16.9317

Surface and Volume Properties
Accessible surface: 721.622	Positive charged surface: 507.083	Negative charged surface: 209.014	Volume: 421.625
Hydrophobic surface: 587.841	Hydrophilic surface: 133.781

Pharmacophoric Properties
Hydrogen bond donors: 1	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.