MMsINC Database Search


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MMsINC code: MMs01256937

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(CC(=O)c1c(cc(cc1C)C)C)c1cc(ccc1)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.158 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -6.8703	SlogP: 5.06996	Reactive groups: 0

Topological Properties
Globularity: 0.0388914	Sterimol/B1: 2.84852	Sterimol/B2: 4.49024	Sterimol/B3: 5.01475
Sterimol/B4: 5.32728	Sterimol/L: 22.8065

Surface and Volume Properties
Accessible surface: 718.812	Positive charged surface: 407.545	Negative charged surface: 311.266	Volume: 392.625
Hydrophobic surface: 639.801	Hydrophilic surface: 79.011

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.