MMsINC Database Search


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MMsINC code: MMs00282427

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)C=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25NO3/c1-28-23-14-13-19(17-24(23)29-2)15-16-26-25(27)18-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17-18H,15-16H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.155 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -5.74445	SlogP: 4.31166	Reactive groups: 0

Topological Properties
Globularity: 0.0999918	Sterimol/B1: 2.32706	Sterimol/B2: 5.04523	Sterimol/B3: 5.67138
Sterimol/B4: 7.21127	Sterimol/L: 20.3991

Surface and Volume Properties
Accessible surface: 722.724	Positive charged surface: 499.457	Negative charged surface: 223.268	Volume: 394.25
Hydrophobic surface: 674.74	Hydrophilic surface: 47.984

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.