MMsINC Database Search


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MMsINC code: MMs00646659

Type: Neutral
Formula: C₂₅H₂₇NO₂

SMILES:

O(CC(=O)NCCc1ccccc1)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C25H27NO2/c1-25(2,21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-19-24(27)26-18-17-20-9-5-3-6-10-20/h3-16H,17-19H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.034 kcal/mol

Physical Properties
Molecular Weight: 373.496 g/mol	logS: -6.58402	SlogP: 4.75017	Reactive groups: 0

Topological Properties
Globularity: 0.0400873	Sterimol/B1: 2.51967	Sterimol/B2: 2.92373	Sterimol/B3: 4.6324
Sterimol/B4: 7.44692	Sterimol/L: 21.2743

Surface and Volume Properties
Accessible surface: 702.154	Positive charged surface: 433.285	Negative charged surface: 268.869	Volume: 390
Hydrophobic surface: 611.473	Hydrophilic surface: 90.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.