MMsINC Database Search


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MMsINC code: MMs01945057

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C)c1cc2c(cc1OC)CCN(C(=O)c1ccccc1-c1ccccc1)C2C

InChI:

InChI=1/C25H25NO3/c1-17-22-16-24(29-3)23(28-2)15-19(22)13-14-26(17)25(27)21-12-8-7-11-20(21)18-9-5-4-6-10-18/h4-12,15-17H,13-14H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.513 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -6.23114	SlogP: 5.22577	Reactive groups: 0

Topological Properties
Globularity: 0.230216	Sterimol/B1: 2.19529	Sterimol/B2: 4.02987	Sterimol/B3: 7.9204
Sterimol/B4: 7.99465	Sterimol/L: 15.0919

Surface and Volume Properties
Accessible surface: 650.721	Positive charged surface: 440.305	Negative charged surface: 208.275	Volume: 388.25
Hydrophobic surface: 594.963	Hydrophilic surface: 55.758

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